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OAKWOOD-ZINC02585878

 MMsINC code: MMs02547233
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0509 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: 0.0483155  Sterimol/B1: 3.27579  Sterimol/B2: 3.53627  Sterimol/B3: 3.59301
  Sterimol/B4: 8.57841  Sterimol/L: 16.2396 
 
 Surface and Volume Properties
  Accessible surface: 645.546  Positive charged surface: 366.779  Negative charged surface: 270.387  Volume: 365.125
  Hydrophobic surface: 508.545  Hydrophilic surface: 137.001
 
 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:


MMs02547232
OAKWOOD-ZINC02585878