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PUBCHEM-ZINC06176203

 MMsINC code: MMs03582304
Type: Neutral
Formula: C9H17NO3
SMILES:   O1CCCC1C(=O)NC(COC)C
InChI:   InChI=1/C9H17NO3/c1-7(6-12-2)10-9(11)8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H,10,11)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=40.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.92798  SlogP: 0.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989434  Sterimol/B1: 2.1097  Sterimol/B2: 2.23102  Sterimol/B3: 4.13148
  Sterimol/B4: 5.48353  Sterimol/L: 13.2172 
 
 Surface and Volume Properties
  Accessible surface: 421.046  Positive charged surface: 346.192  Negative charged surface: 74.8537  Volume: 190
  Hydrophobic surface: 345.669  Hydrophilic surface: 75.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.