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PUBCHEM-ZINC02045088

 MMsINC code: MMs02864550
Type: Neutral
Formula: C9H20O
SMILES:   OCC(CCCC(C)C)C
InChI:   InChI=1/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7212 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: 0.108995  Sterimol/B1: 2.20743  Sterimol/B2: 2.86641  Sterimol/B3: 3.8335
  Sterimol/B4: 3.89204  Sterimol/L: 13.0713 
 
 Surface and Volume Properties
  Accessible surface: 387.214  Positive charged surface: 304.416  Negative charged surface: 82.7978  Volume: 178.125
  Hydrophobic surface: 278.292  Hydrophilic surface: 108.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.