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PEPTECH-ZINC04241980

 MMsINC code: MMs02617554
Type: Neutral
Formula: C30H32N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCc1cc(ccc1)CC(NC(OC(C)(C)C)=
O)C(O)=O
InChI:   InChI=1/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-9-8-10-20(15-19)17-31-28(35)37-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.594 g/mol  logS: -7.12243  SlogP: 5.51207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369592  Sterimol/B1: 2.14245  Sterimol/B2: 4.9828  Sterimol/B3: 6.43378
  Sterimol/B4: 6.44874  Sterimol/L: 23.6898 
 
 Surface and Volume Properties
  Accessible surface: 884.47  Positive charged surface: 534.945  Negative charged surface: 339.377  Volume: 496.625
  Hydrophobic surface: 654.867  Hydrophilic surface: 229.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02617555
PEPTECH-ZINC04241980