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PEPTECH-ZINC04241971

 MMsINC code: MMs02617546
Type: Neutral
Formula: C30H32N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1CNC(OC(C)(C)C)=O)
C(O)=O
InChI:   InChI=1/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-11-5-4-10-19(20)16-26(27(33)34)32-29(36)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)=98.1653 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: 0.134386  Sterimol/B1: 4.16316  Sterimol/B2: 4.91727  Sterimol/B3: 5.13377
  Sterimol/B4: 9.10524  Sterimol/L: 17.0788 
 
 Surface and Volume Properties
  Accessible surface: 801.26  Positive charged surface: 477.796  Negative charged surface: 313.995  Volume: 501.25
  Hydrophobic surface: 616.427  Hydrophilic surface: 184.833
 
 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


MMs02617547
PEPTECH-ZINC04241971