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OAKWOOD-ZINC02387002

 MMsINC code: MMs02543568
Type: Ionized
Formula: C23H19N2O4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1cccnc1
InChI:   InChI=1/C23H20N2O4/c26-22(27)12-21(15-6-5-11-24-13-15)25-23(28)29-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-11,13,20-21H,12,14H2,(H,25,28)(H,26,27)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -4.74061  SlogP: 2.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114548  Sterimol/B1: 3.7199  Sterimol/B2: 3.87824  Sterimol/B3: 5.75776
  Sterimol/B4: 7.45467  Sterimol/L: 15.7677 
 
 Surface and Volume Properties
  Accessible surface: 655.712  Positive charged surface: 363.913  Negative charged surface: 281.38  Volume: 367.375
  Hydrophobic surface: 511.416  Hydrophilic surface: 144.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02543567
OAKWOOD-ZINC02387002