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NCID-ZINC01696946

 MMsINC code: MMs02327629
Type: Neutral
Formula: C8H16O3
SMILES:   O(CCO)C1CCCCC1O
InChI:   InChI=1/C8H16O3/c9-5-6-11-8-4-2-1-3-7(8)10/h7-10H,1-6H2/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.28402  SlogP: 0.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113701  Sterimol/B1: 2.92807  Sterimol/B2: 3.35538  Sterimol/B3: 3.55122
  Sterimol/B4: 3.9007  Sterimol/L: 11.5564 
 
 Surface and Volume Properties
  Accessible surface: 369.861  Positive charged surface: 303.882  Negative charged surface: 65.9793  Volume: 164
  Hydrophobic surface: 274.972  Hydrophilic surface: 94.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.