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ENAMINE-ZINC05447055

 MMsINC code: MMs01615163
Type: Neutral
Formula: C11H13NO3
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)/b12-9+

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Potential Energy
Epot(MMFF94)=49.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.39446  SlogP: 1.82022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127808  Sterimol/B1: 2.37697  Sterimol/B2: 2.51237  Sterimol/B3: 3.10035
  Sterimol/B4: 5.05353  Sterimol/L: 15.4537 
 
 Surface and Volume Properties
  Accessible surface: 450.695  Positive charged surface: 276.381  Negative charged surface: 174.314  Volume: 203.5
  Hydrophobic surface: 329.438  Hydrophilic surface: 121.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs01615164
ENAMINE-ZINC05447055