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PUBCHEM-ZINC02037911

 MMsINC code: MMs02862269
Type: Neutral
Formula: C8H16O3
SMILES:   O1C(OCC1CO)(CCC)C
InChI:   InChI=1/C8H16O3/c1-3-4-8(2)10-6-7(5-9)11-8/h7,9H,3-6H2,1-2H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.24949  SlogP: 0.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141896  Sterimol/B1: 2.54162  Sterimol/B2: 2.92483  Sterimol/B3: 4.05912
  Sterimol/B4: 4.90819  Sterimol/L: 12.1543 
 
 Surface and Volume Properties
  Accessible surface: 371.737  Positive charged surface: 287.224  Negative charged surface: 84.5126  Volume: 168.125
  Hydrophobic surface: 262.656  Hydrophilic surface: 109.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.