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PEPTECH-ZINC04241967

 MMsINC code: MMs02617542
Type: Neutral
Formula: C30H32N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCc1ccccc1CC(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)16-19-10-4-5-11-20(19)17-31-28(35)37-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(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)=97.5892 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: 0.213971  Sterimol/B1: 2.82107  Sterimol/B2: 4.06077  Sterimol/B3: 7.27272
  Sterimol/B4: 9.48547  Sterimol/L: 18.0168 
 
 Surface and Volume Properties
  Accessible surface: 829.102  Positive charged surface: 488.987  Negative charged surface: 330.365  Volume: 498.625
  Hydrophobic surface: 640.695  Hydrophilic surface: 188.407
 
 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


MMs02617543
PEPTECH-ZINC04241967