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SIAL-ZINC04831047

 MMsINC code: MMs03926373
Type: Ionized
Formula: C9H10NO3-
SMILES:   O=Cc1[nH]cc(CCC(=O)[O-])c1C
InChI:   InChI=1/C9H11NO3/c1-6-7(2-3-9(12)13)4-10-8(6)5-11/h4-5,10H,2-3H2,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=3.57368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -0.32084  SlogP: -0.18191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856919  Sterimol/B1: 1.969  Sterimol/B2: 2.60092  Sterimol/B3: 3.32422
  Sterimol/B4: 6.17355  Sterimol/L: 12.5901 
 
 Surface and Volume Properties
  Accessible surface: 373.89  Positive charged surface: 213.722  Negative charged surface: 160.169  Volume: 169.5
  Hydrophobic surface: 163.347  Hydrophilic surface: 210.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03926372
SIAL-ZINC04831047