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CHEMBLOCK-ZINC01421055

 MMsINC code: MMs00518492
Type: Ionized
Formula: C15H13N2O3-
SMILES:   O=C([O-])c1ccc(cc1)\C=C(\C(=O)N1CCCC1)/C#N
InChI:   InChI=1/C15H14N2O3/c16-10-13(14(18)17-7-1-2-8-17)9-11-3-5-12(6-4-11)15(19)20/h3-6,9H,1-2,7-8H2,(H,19,20)/p-1/b13-9+

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Potential Energy
Epot(MMFF94)=41.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.28 g/mol  logS: -3.10003  SlogP: 0.579484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531873  Sterimol/B1: 2.75584  Sterimol/B2: 3.00473  Sterimol/B3: 4.76116
  Sterimol/B4: 5.53275  Sterimol/L: 15.6664 
 
 Surface and Volume Properties
  Accessible surface: 495.291  Positive charged surface: 267.119  Negative charged surface: 228.172  Volume: 255.625
  Hydrophobic surface: 310.34  Hydrophilic surface: 184.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00518491
CHEMBLOCK-ZINC01421055