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PUBCHEM-ZINC05457773

 MMsINC code: MMs03275479
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(C(C)C)CCCC(O)=O
InChI:   InChI=1/C9H16O4/c1-6(2)7(9(12)13)4-3-5-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.98181  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736423  Sterimol/B1: 2.56448  Sterimol/B2: 3.37152  Sterimol/B3: 4.06108
  Sterimol/B4: 4.59396  Sterimol/L: 13.1151 
 
 Surface and Volume Properties
  Accessible surface: 399.396  Positive charged surface: 270.604  Negative charged surface: 128.791  Volume: 184.25
  Hydrophobic surface: 189.26  Hydrophilic surface: 210.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03275480
PUBCHEM-ZINC05457773