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PUBCHEM-ZINC06412409

 MMsINC code: MMs03715594
Type: Neutral
Formula: C14H26O3
SMILES:   OC(=O)C(CC)C\C(=C/CCC(CCO)C)\C
InChI:   InChI=1/C14H26O3/c1-4-13(14(16)17)10-12(3)7-5-6-11(2)8-9-15/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,16,17)/b12-7+/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -2.95714  SlogP: 3.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093612  Sterimol/B1: 2.01718  Sterimol/B2: 2.84828  Sterimol/B3: 4.23352
  Sterimol/B4: 5.93639  Sterimol/L: 15.4455 
 
 Surface and Volume Properties
  Accessible surface: 517.974  Positive charged surface: 373.834  Negative charged surface: 144.141  Volume: 267.875
  Hydrophobic surface: 331.014  Hydrophilic surface: 186.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03715595
PUBCHEM-ZINC06412409