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PUBCHEM-ZINC05761131

 MMsINC code: MMs03374367
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(C(C)C)C)C
InChI:   InChI=1/C7H16O/c1-5(2)6(3)7(4)8/h5-8H,1-4H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313726  Sterimol/B1: 2.0241  Sterimol/B2: 3.04747  Sterimol/B3: 4.24873
  Sterimol/B4: 4.77113  Sterimol/L: 9.60256 
 
 Surface and Volume Properties
  Accessible surface: 312.556  Positive charged surface: 219.661  Negative charged surface: 92.8952  Volume: 142.375
  Hydrophobic surface: 196.006  Hydrophilic surface: 116.55
 
 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.