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NCID-ZINC01581739

 MMsINC code: MMs02239007
Type: Neutral
Formula: C9H13NO3
SMILES:   O=C1CC2N(C(CC2)C1C)C(O)=O
InChI:   InChI=1/C9H13NO3/c1-5-7-3-2-6(4-8(5)11)10(7)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=10.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.31979  SlogP: 1.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399176  Sterimol/B1: 3.19882  Sterimol/B2: 3.41721  Sterimol/B3: 4.31709
  Sterimol/B4: 4.8956  Sterimol/L: 10.1079 
 
 Surface and Volume Properties
  Accessible surface: 352.951  Positive charged surface: 232.358  Negative charged surface: 120.593  Volume: 169.375
  Hydrophobic surface: 205.583  Hydrophilic surface: 147.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.