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PUBCHEM-ZINC05376720

 MMsINC code: MMs03250529
Type: Neutral
Formula: C9H14O4
SMILES:   O1C2CC(CCC12)C(OCCO)=O
InChI:   InChI=1/C9H14O4/c10-3-4-12-9(11)6-1-2-7-8(5-6)13-7/h6-8,10H,1-5H2/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=27.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.59828  SlogP: 0.0894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616351  Sterimol/B1: 2.53352  Sterimol/B2: 3.06778  Sterimol/B3: 3.54505
  Sterimol/B4: 4.6959  Sterimol/L: 12.3736 
 
 Surface and Volume Properties
  Accessible surface: 395.258  Positive charged surface: 287.835  Negative charged surface: 107.423  Volume: 176.75
  Hydrophobic surface: 290.652  Hydrophilic surface: 104.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.