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PUBCHEM-ZINC06380931

 MMsINC code: MMs03695008
Type: Neutral
Formula: C17H32O3
SMILES:   OC(=O)C(C(CCC)C)C\C(=C\CCC(CCO)C)\C
InChI:   InChI=1/C17H32O3/c1-5-7-15(4)16(17(19)20)12-14(3)9-6-8-13(2)10-11-18/h9,13,15-16,18H,5-8,10-12H2,1-4H3,(H,19,20)/b14-9-/t13-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.44 g/mol  logS: -4.5028  SlogP: 4.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109733  Sterimol/B1: 2.51  Sterimol/B2: 2.83661  Sterimol/B3: 4.31159
  Sterimol/B4: 10.0125  Sterimol/L: 14.7019 
 
 Surface and Volume Properties
  Accessible surface: 578.178  Positive charged surface: 413.775  Negative charged surface: 164.404  Volume: 316.875
  Hydrophobic surface: 388.987  Hydrophilic surface: 189.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03695009
PUBCHEM-ZINC06380931