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PEPTECH-ZINC02386072

 MMsINC code: MMs02616442
Type: Ionized
Formula: C27H21N2O4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1Cc2[nH]c3c(c2CC1C(=O)[O-])c
ccc3
InChI:   InChI=1/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/p-1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.475 g/mol  logS: -6.63753  SlogP: 3.85997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115413  Sterimol/B1: 4.36606  Sterimol/B2: 4.44729  Sterimol/B3: 5.90776
  Sterimol/B4: 6.72103  Sterimol/L: 18.7152 
 
 Surface and Volume Properties
  Accessible surface: 707.462  Positive charged surface: 374.895  Negative charged surface: 315.862  Volume: 411.625
  Hydrophobic surface: 574.654  Hydrophilic surface: 132.808
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02616441
PEPTECH-ZINC02386072