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PUBCHEM-ZINC05785596

 MMsINC code: MMs03385358
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(CCC)CC(O)=O)C
InChI:   InChI=1/C7H14O3/c1-3-4-6(10-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=9.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.65514  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078554  Sterimol/B1: 2.7538  Sterimol/B2: 2.76906  Sterimol/B3: 2.84578
  Sterimol/B4: 5.14148  Sterimol/L: 11.8541 
 
 Surface and Volume Properties
  Accessible surface: 349.616  Positive charged surface: 269.286  Negative charged surface: 80.3302  Volume: 153.125
  Hydrophobic surface: 231.713  Hydrophilic surface: 117.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03385359
PUBCHEM-ZINC05785596