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IBS-ZINC00291738

 MMsINC code: MMs01734473
Type: Neutral
Formula: C8H14O3
SMILES:   O1CCCC1C(CC(O)=O)C
InChI:   InChI=1/C8H14O3/c1-6(5-8(9)10)7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.56686  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134472  Sterimol/B1: 2.25159  Sterimol/B2: 2.4088  Sterimol/B3: 4.18436
  Sterimol/B4: 4.69458  Sterimol/L: 11.6811 
 
 Surface and Volume Properties
  Accessible surface: 353.656  Positive charged surface: 261.976  Negative charged surface: 91.6799  Volume: 158.75
  Hydrophobic surface: 236.16  Hydrophilic surface: 117.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01734474
IBS-ZINC00291738