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PUBCHEM-ZINC06491702

 MMsINC code: MMs03765324
Type: Neutral
Formula: C15H28O2
SMILES:   OC(=O)CC(CCCC(CCC=C(C)C)C)C
InChI:   InChI=1/C15H28O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,13-14H,5-6,8-11H2,1-4H3,(H,16,17)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.387 g/mol  logS: -5.25591  SlogP: 4.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529809  Sterimol/B1: 2.16886  Sterimol/B2: 2.4374  Sterimol/B3: 4.61658
  Sterimol/B4: 5.54251  Sterimol/L: 18.9894 
 
 Surface and Volume Properties
  Accessible surface: 546.6  Positive charged surface: 389.438  Negative charged surface: 157.162  Volume: 276.375
  Hydrophobic surface: 405.208  Hydrophilic surface: 141.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03765325
PUBCHEM-ZINC06491702