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PUBCHEM-ZINC06020600

 MMsINC code: MMs03495696
Type: Neutral
Formula: C15H26O3
SMILES:   O1C(CCCC(CCC=C(C)C)C)(C)C1C(O)=O
InChI:   InChI=1/C15H26O3/c1-11(2)7-5-8-12(3)9-6-10-15(4)13(18-15)14(16)17/h7,12-13H,5-6,8-10H2,1-4H3,(H,16,17)/t12-,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.37 g/mol  logS: -4.64879  SlogP: 3.7813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512554  Sterimol/B1: 2.15379  Sterimol/B2: 2.56675  Sterimol/B3: 4.37386
  Sterimol/B4: 5.37581  Sterimol/L: 18.4231 
 
 Surface and Volume Properties
  Accessible surface: 549.445  Positive charged surface: 375.453  Negative charged surface: 173.993  Volume: 279.5
  Hydrophobic surface: 402.732  Hydrophilic surface: 146.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03495697
PUBCHEM-ZINC06020600