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NCID-ZINC01639301

 MMsINC code: MMs02281589
Type: Neutral
Formula: C10H15NO3
SMILES:   O=C1C2CCN(CC2)C1CCC(O)=O
InChI:   InChI=1/C10H15NO3/c12-9(13)2-1-8-10(14)7-3-5-11(8)6-4-7/h7-8H,1-6H2,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.35701  SlogP: 0.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191994  Sterimol/B1: 3.23126  Sterimol/B2: 3.96656  Sterimol/B3: 4.22984
  Sterimol/B4: 4.50996  Sterimol/L: 12.0872 
 
 Surface and Volume Properties
  Accessible surface: 380.595  Positive charged surface: 271.304  Negative charged surface: 109.291  Volume: 186.5
  Hydrophobic surface: 243.825  Hydrophilic surface: 136.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.