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IBS-ZINC04029985

 MMsINC code: MMs01876121
Type: Neutral
Formula: C7H12O3
SMILES:   O1CCC(CC1C)C(O)=O
InChI:   InChI=1/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=14.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.36509  SlogP: 0.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234346  Sterimol/B1: 2.15959  Sterimol/B2: 2.89079  Sterimol/B3: 4.00115
  Sterimol/B4: 4.88946  Sterimol/L: 9.9635 
 
 Surface and Volume Properties
  Accessible surface: 313.632  Positive charged surface: 226.945  Negative charged surface: 86.6872  Volume: 139.375
  Hydrophobic surface: 189.478  Hydrophilic surface: 124.154
 
 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


MMs01876122
IBS-ZINC04029985