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NCID-ZINC02042218

 MMsINC code: MMs02379207
Type: Neutral
Formula: C10H17NO3
SMILES:   O=C1NC(CCCCC1)C(OCC)=O
InChI:   InChI=1/C10H17NO3/c1-2-14-10(13)8-6-4-3-5-7-9(12)11-8/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=80.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.64978  SlogP: 0.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929912  Sterimol/B1: 2.98138  Sterimol/B2: 3.07804  Sterimol/B3: 3.32934
  Sterimol/B4: 4.86137  Sterimol/L: 13.1934 
 
 Surface and Volume Properties
  Accessible surface: 410.722  Positive charged surface: 286.878  Negative charged surface: 123.844  Volume: 197.25
  Hydrophobic surface: 296.1  Hydrophilic surface: 114.622
 
 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.