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PEPTECH-ZINC02567256

 MMsINC code: MMs02616682
Type: Ionized
Formula: C32H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c(cc3c1cccc3)cccc2)C(
=O)[O-]
InChI:   InChI=1/C32H25NO4/c34-31(35)30(18-28-22-11-3-1-9-20(22)17-21-10-2-4-12-23(21)28)33-32(36)37-19-29-26-15-7-5-13-24(26)25-14-6-8-16-27(25)29/h1-17,29-30H,18-19H2,(H,33,36)(H,34,35)/p-1/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.547 g/mol  logS: -9.93406  SlogP: 5.19267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109295  Sterimol/B1: 2.61664  Sterimol/B2: 3.44388  Sterimol/B3: 6.82181
  Sterimol/B4: 8.94467  Sterimol/L: 17.0285 
 
 Surface and Volume Properties
  Accessible surface: 727.728  Positive charged surface: 365.742  Negative charged surface: 338.787  Volume: 472
  Hydrophobic surface: 612.581  Hydrophilic surface: 115.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02616681
PEPTECH-ZINC02567256