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PUBCHEM-ZINC05309931

 MMsINC code: MMs03236827
Type: Neutral
Formula: C10H20O
SMILES:   OC(C(C=C)(C)C)CCCC
InChI:   InChI=1/C10H20O/c1-5-7-8-9(11)10(3,4)6-2/h6,9,11H,2,5,7-8H2,1,3-4H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.04256  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127707  Sterimol/B1: 3.26518  Sterimol/B2: 3.2914  Sterimol/B3: 3.60853
  Sterimol/B4: 4.0344  Sterimol/L: 13.0309 
 
 Surface and Volume Properties
  Accessible surface: 390.836  Positive charged surface: 271.668  Negative charged surface: 119.168  Volume: 189
  Hydrophobic surface: 266.301  Hydrophilic surface: 124.535
 
 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.