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PUBCHEM-ZINC05785455

 MMsINC code: MMs03385290
Type: Neutral
Formula: C7H14O3
SMILES:   O1C(COC1CCC)CO
InChI:   InChI=1/C7H14O3/c1-2-3-7-9-5-6(4-8)10-7/h6-8H,2-5H2,1H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.74705  SlogP: 0.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779095  Sterimol/B1: 2.55758  Sterimol/B2: 2.86852  Sterimol/B3: 3.37107
  Sterimol/B4: 4.19579  Sterimol/L: 12.1977 
 
 Surface and Volume Properties
  Accessible surface: 359.328  Positive charged surface: 287.686  Negative charged surface: 71.6419  Volume: 150.125
  Hydrophobic surface: 261.811  Hydrophilic surface: 97.517
 
 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.