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IBS-ZINC02321239

 MMsINC code: MMs01831739
Type: Ionized
Formula: C21H22NO3-
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C21H23NO3/c23-20(17-13-7-8-14-18(17)21(24)25)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-19H,7-8,13-14H2,(H,22,23)(H,24,25)/p-1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -4.65098  SlogP: 2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215108  Sterimol/B1: 2.097  Sterimol/B2: 4.34709  Sterimol/B3: 4.59453
  Sterimol/B4: 8.93862  Sterimol/L: 14.0172 
 
 Surface and Volume Properties
  Accessible surface: 568.667  Positive charged surface: 340.585  Negative charged surface: 228.082  Volume: 338.125
  Hydrophobic surface: 493.436  Hydrophilic surface: 75.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01831738
IBS-ZINC02321239