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ENAMINE-ZINC02644880

 MMsINC code: MMs01271417
Type: Neutral
Formula: C11H13NO3
SMILES:   O(C(=O)C1CC1C)CC(=O)c1[nH]ccc1
InChI:   InChI=1/C11H13NO3/c1-7-5-8(7)11(14)15-6-10(13)9-3-2-4-12-9/h2-4,7-8,12H,5-6H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=49.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.51818  SlogP: 1.3966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277811  Sterimol/B1: 2.18399  Sterimol/B2: 2.31805  Sterimol/B3: 3.43118
  Sterimol/B4: 5.21916  Sterimol/L: 14.6247 
 
 Surface and Volume Properties
  Accessible surface: 440.213  Positive charged surface: 263.623  Negative charged surface: 176.59  Volume: 200.875
  Hydrophobic surface: 300.281  Hydrophilic surface: 139.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.