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PUBCHEM-ZINC06092601

 MMsINC code: MMs03538738
Type: Ionized
Formula: C13H10NO3-
SMILES:   O=C([O-])c1ccc(cc1)\C=C\C(=O)CCC#N
InChI:   InChI=1/C13H11NO3/c14-9-1-2-12(15)8-5-10-3-6-11(7-4-10)13(16)17/h3-8H,1-2H2,(H,16,17)/p-1/b8-5+

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Potential Energy
Epot(MMFF94)=31.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.227 g/mol  logS: -2.56667  SlogP: 0.936184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227639  Sterimol/B1: 2.50953  Sterimol/B2: 2.68704  Sterimol/B3: 2.76542
  Sterimol/B4: 5.10988  Sterimol/L: 16.8564 
 
 Surface and Volume Properties
  Accessible surface: 461.573  Positive charged surface: 232.083  Negative charged surface: 229.491  Volume: 218.375
  Hydrophobic surface: 256.924  Hydrophilic surface: 204.649
 
 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:


MMs03538737
PUBCHEM-ZINC06092601