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ACDBLOCKS-ZINC03845060

 MMsINC code: MMs00001797
Type: Neutral
Formula: C9H16O3
SMILES:   O(C)C1CCC(CC1)CC(O)=O
InChI:   InChI=1/C9H16O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-

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Potential Energy
Epot(MMFF94)=18.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -0.64319  SlogP: 1.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874471  Sterimol/B1: 2.72365  Sterimol/B2: 2.78543  Sterimol/B3: 3.28876
  Sterimol/B4: 4.63663  Sterimol/L: 12.9688 
 
 Surface and Volume Properties
  Accessible surface: 376.968  Positive charged surface: 294.602  Negative charged surface: 82.3659  Volume: 174.625
  Hydrophobic surface: 278.22  Hydrophilic surface: 98.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00001798
ACDBLOCKS-ZINC03845060