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PUBCHEM-ZINC05132733

 MMsINC code: MMs03207703
Type: Neutral
Formula: C13H20O2
SMILES:   OC1CC(C)(C)C(C(=O)\C=C\C)=C(C1)C
InChI:   InChI=1/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -2.53668  SlogP: 2.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1762  Sterimol/B1: 2.55909  Sterimol/B2: 4.34107  Sterimol/B3: 4.67411
  Sterimol/B4: 4.96722  Sterimol/L: 13.0461 
 
 Surface and Volume Properties
  Accessible surface: 433.223  Positive charged surface: 288.308  Negative charged surface: 144.916  Volume: 227.875
  Hydrophobic surface: 316  Hydrophilic surface: 117.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.