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NCID-ZINC05049579

 MMsINC code: MMs02433315
Type: Neutral
Formula: C11H15NO3
SMILES:   O=C1N(CCO)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C11H15NO3/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(12)15/h6-9,13H,1-5H2/t6-,7+,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.49969  SlogP: 0.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159474  Sterimol/B1: 2.57249  Sterimol/B2: 3.26671  Sterimol/B3: 4.46931
  Sterimol/B4: 4.49138  Sterimol/L: 11.8145 
 
 Surface and Volume Properties
  Accessible surface: 396.584  Positive charged surface: 286.022  Negative charged surface: 110.562  Volume: 194.125
  Hydrophobic surface: 281.948  Hydrophilic surface: 114.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.