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PUBCHEM-ZINC02028413

 MMsINC code: MMs02858176
Type: Neutral
Formula: C8H16O4
SMILES:   OC(CCCCCO)CC(O)=O
InChI:   InChI=1/C8H16O4/c9-5-3-1-2-4-7(10)6-8(11)12/h7,9-10H,1-6H2,(H,11,12)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.22469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: 0.1297  SlogP: 0.3747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488642  Sterimol/B1: 2.56192  Sterimol/B2: 2.79665  Sterimol/B3: 3.01652
  Sterimol/B4: 3.5346  Sterimol/L: 15.3113 
 
 Surface and Volume Properties
  Accessible surface: 404.973  Positive charged surface: 300.438  Negative charged surface: 104.535  Volume: 174.5
  Hydrophobic surface: 218.445  Hydrophilic surface: 186.528
 
 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


MMs02858177
PUBCHEM-ZINC02028413