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PUBCHEM-ZINC05649404

 MMsINC code: MMs03335478
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CCC)C(O)CC1CCC
InChI:   InChI=1/C10H20O2/c1-3-5-8-7-9(11)10(12-8)6-4-2/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.96965  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841795  Sterimol/B1: 2.79467  Sterimol/B2: 2.81294  Sterimol/B3: 3.21444
  Sterimol/B4: 6.84558  Sterimol/L: 12.6017 
 
 Surface and Volume Properties
  Accessible surface: 418.644  Positive charged surface: 330.607  Negative charged surface: 88.0376  Volume: 194.625
  Hydrophobic surface: 321.004  Hydrophilic surface: 97.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.