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PUBCHEM-ZINC02017266

 MMsINC code: MMs02853090
Type: Neutral
Formula: C9H20O
SMILES:   O(CCCCC)CCCC
InChI:   InChI=1/C9H20O/c1-3-5-7-9-10-8-6-4-2/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.43685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.3368  SlogP: 2.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031275  Sterimol/B1: 2.37505  Sterimol/B2: 2.37616  Sterimol/B3: 2.47796
  Sterimol/B4: 2.91793  Sterimol/L: 15.836 
 
 Surface and Volume Properties
  Accessible surface: 419.673  Positive charged surface: 341.376  Negative charged surface: 78.2975  Volume: 181.875
  Hydrophobic surface: 366.964  Hydrophilic surface: 52.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.