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PUBCHEM-ZINC05648602

 MMsINC code: MMs03335069
Type: Neutral
Formula: C9H20O
SMILES:   OCC(CC(CCC)C)C
InChI:   InChI=1/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.69485  SlogP: 2.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13181  Sterimol/B1: 2.49064  Sterimol/B2: 3.26988  Sterimol/B3: 3.45229
  Sterimol/B4: 4.21409  Sterimol/L: 13.1132 
 
 Surface and Volume Properties
  Accessible surface: 382.829  Positive charged surface: 293.432  Negative charged surface: 89.3969  Volume: 176.75
  Hydrophobic surface: 270.739  Hydrophilic surface: 112.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.