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NCID-ZINC01744429

 MMsINC code: MMs02360272
Type: Neutral
Formula: C9H14O3
SMILES:   O=C1CCC(=O)CC1CC(O)C
InChI:   InChI=1/C9H14O3/c1-6(10)4-7-5-8(11)2-3-9(7)12/h6-7,10H,2-5H2,1H3/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=20.2856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.13076  SlogP: 0.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130762  Sterimol/B1: 2.56616  Sterimol/B2: 3.76652  Sterimol/B3: 3.87402
  Sterimol/B4: 3.91034  Sterimol/L: 11.2993 
 
 Surface and Volume Properties
  Accessible surface: 364.03  Positive charged surface: 242.421  Negative charged surface: 121.608  Volume: 167.25
  Hydrophobic surface: 228.908  Hydrophilic surface: 135.122
 
 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.