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PUBCHEM-ZINC03623513

 MMsINC code: MMs03025060
Type: Neutral
Formula: C9H14O5
SMILES:   O1CC1COC(=O)CCCCC(O)=O
InChI:   InChI=1/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.42196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.206 g/mol  logS: -0.45341  SlogP: 0.5734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215496  Sterimol/B1: 2.33078  Sterimol/B2: 3.01126  Sterimol/B3: 3.0479
  Sterimol/B4: 3.25071  Sterimol/L: 16.7863 
 
 Surface and Volume Properties
  Accessible surface: 443.232  Positive charged surface: 282.174  Negative charged surface: 161.057  Volume: 190.75
  Hydrophobic surface: 271.333  Hydrophilic surface: 171.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03025061
PUBCHEM-ZINC03623513