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ACROSORGANICS-ZINC00621909

 MMsINC code: MMs00008064
Type: Ionized
Formula: C23H19N2O4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ncccc1)C(=O)[O-]
InChI:   InChI=1/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(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)=74.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -5.07308  SlogP: 2.28127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166391  Sterimol/B1: 3.57066  Sterimol/B2: 3.60266  Sterimol/B3: 6.27491
  Sterimol/B4: 7.0234  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 640.505  Positive charged surface: 357.614  Negative charged surface: 273.148  Volume: 369.625
  Hydrophobic surface: 506.433  Hydrophilic surface: 134.072
 
 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:


MMs00008063
ACROSORGANICS-ZINC00621909