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PUBCHEM-ZINC02041103

 MMsINC code: MMs02863025
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(CCCC(C)C)C)CO
InChI:   InChI=1/C10H22O2/c1-8(2)5-4-6-9(3)10(12)7-11/h8-12H,4-7H2,1-3H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.49231  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934245  Sterimol/B1: 2.49891  Sterimol/B2: 3.66699  Sterimol/B3: 3.69508
  Sterimol/B4: 4.28242  Sterimol/L: 14.3962 
 
 Surface and Volume Properties
  Accessible surface: 423.584  Positive charged surface: 321.11  Negative charged surface: 102.474  Volume: 202
  Hydrophobic surface: 270.538  Hydrophilic surface: 153.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.