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PUBCHEM-ZINC04203175

 MMsINC code: MMs03099468
Type: Neutral
Formula: C10H17NO3
SMILES:   O=C1NC(CC1C(C)C)C(OCC)=O
InChI:   InChI=1/C10H17NO3/c1-4-14-10(13)8-5-7(6(2)3)9(12)11-8/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=37.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.96323  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649985  Sterimol/B1: 3.0669  Sterimol/B2: 3.08146  Sterimol/B3: 3.12055
  Sterimol/B4: 5.08636  Sterimol/L: 13.689 
 
 Surface and Volume Properties
  Accessible surface: 427.098  Positive charged surface: 307.298  Negative charged surface: 119.8  Volume: 201
  Hydrophobic surface: 268.254  Hydrophilic surface: 158.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.