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ENAMINE-ZINC00099385

 MMsINC code: MMs01224018
Type: Neutral
Formula: C11H10NO3-
SMILES:   O=C([O-])CNC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=31.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.29312  SlogP: -0.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167889  Sterimol/B1: 2.34925  Sterimol/B2: 2.72949  Sterimol/B3: 3.41082
  Sterimol/B4: 4.31368  Sterimol/L: 15.3865 
 
 Surface and Volume Properties
  Accessible surface: 427.631  Positive charged surface: 218.026  Negative charged surface: 209.605  Volume: 194.25
  Hydrophobic surface: 280.707  Hydrophilic surface: 146.924
 
 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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Ions/Tautomers related molecules


MMs01224019
ENAMINE-ZINC00099385