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PUBCHEM-ZINC06934166

 MMsINC code: MMs03907268
Type: Neutral
Formula: C16H26O3
SMILES:   O1C(CC)(C)C1CC\C(=C/CC\C(=C/C(O)=O)\C)\C
InChI:   InChI=1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.381 g/mol  logS: -3.50782  SlogP: 4.0915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844363  Sterimol/B1: 2.47518  Sterimol/B2: 3.87354  Sterimol/B3: 4.14813
  Sterimol/B4: 6.88003  Sterimol/L: 16.2491 
 
 Surface and Volume Properties
  Accessible surface: 570.589  Positive charged surface: 377.056  Negative charged surface: 193.533  Volume: 291.25
  Hydrophobic surface: 422.829  Hydrophilic surface: 147.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03907269
PUBCHEM-ZINC06934166