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PUBCHEM-ZINC01846548

 MMsINC code: MMs02824206
Type: Neutral
Formula: C10H16O
SMILES:   O=C(C(C=C)(C)C)C=C(C)C
InChI:   InChI=1/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.17406  SlogP: 2.7339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150029  Sterimol/B1: 1.97045  Sterimol/B2: 3.48697  Sterimol/B3: 3.58135
  Sterimol/B4: 5.24826  Sterimol/L: 11.4074 
 
 Surface and Volume Properties
  Accessible surface: 379.655  Positive charged surface: 238.19  Negative charged surface: 141.465  Volume: 177.875
  Hydrophobic surface: 285.994  Hydrophilic surface: 93.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.