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PUBCHEM-ZINC00409449

 MMsINC code: MMs02678014
Type: Neutral
Formula: C10H13NO3
SMILES:   O1CCCC1CNC(=O)c1occc1
InChI:   InChI=1/C10H13NO3/c12-10(9-4-2-6-14-9)11-7-8-3-1-5-13-8/h2,4,6,8H,1,3,5,7H2,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=27.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.9776  SlogP: 1.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354362  Sterimol/B1: 2.81475  Sterimol/B2: 3.00668  Sterimol/B3: 3.56033
  Sterimol/B4: 4.17296  Sterimol/L: 14.1864 
 
 Surface and Volume Properties
  Accessible surface: 416.992  Positive charged surface: 276.792  Negative charged surface: 140.2  Volume: 188.75
  Hydrophobic surface: 348.72  Hydrophilic surface: 68.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.