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NCID-ZINC01641741

 MMsINC code: MMs02283725
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCCC(C(O)=O)C)C
InChI:   InChI=1/C7H14O3/c1-6(7(8)9)4-3-5-10-2/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=9.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.21625  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608042  Sterimol/B1: 2.14286  Sterimol/B2: 2.56736  Sterimol/B3: 3.26117
  Sterimol/B4: 5.05353  Sterimol/L: 12.8461 
 
 Surface and Volume Properties
  Accessible surface: 359.544  Positive charged surface: 277.768  Negative charged surface: 81.7765  Volume: 152.5
  Hydrophobic surface: 239.181  Hydrophilic surface: 120.363
 
 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


MMs02283726
NCID-ZINC01641741