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ENAMINE-ZINC05447055

 MMsINC code: MMs01615164
Type: Tautomer
Formula: C11H12NO3-
SMILES:   O(\N=C(\C)/c1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C11H13NO3/c1-8-3-5-10(6-4-8)9(2)12-15-7-11(13)14/h3-6H,7H2,1-2H3,(H,13,14)/p-1/b12-9+

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Potential Energy
Epot(MMFF94)=54.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.221 g/mol  logS: -2.65491  SlogP: 0.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333205  Sterimol/B1: 2.90582  Sterimol/B2: 2.90722  Sterimol/B3: 3.15761
  Sterimol/B4: 4.7035  Sterimol/L: 14.5069 
 
 Surface and Volume Properties
  Accessible surface: 442.915  Positive charged surface: 252.371  Negative charged surface: 190.544  Volume: 201.125
  Hydrophobic surface: 328.673  Hydrophilic surface: 114.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01615163
ENAMINE-ZINC05447055