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PUBCHEM-ZINC06250006

 MMsINC code: MMs03638290
Type: Neutral
Formula: C14H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CC(CCC1)C
InChI:   InChI=1/C14H23NO3/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=33.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.70466  SlogP: 2.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194456  Sterimol/B1: 2.29019  Sterimol/B2: 4.31924  Sterimol/B3: 5.20134
  Sterimol/B4: 5.227  Sterimol/L: 12.4223 
 
 Surface and Volume Properties
  Accessible surface: 466.076  Positive charged surface: 353.302  Negative charged surface: 112.774  Volume: 253
  Hydrophobic surface: 354.563  Hydrophilic surface: 111.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03638291
PUBCHEM-ZINC06250006