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PUBCHEM-ZINC05925768

 MMsINC code: MMs03446462
Type: Neutral
Formula: C17H28O3
SMILES:   O(C(=O)C1C2C(C=C(C)C1CC(O)CC)CCCC2)C
InChI:   InChI=1/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)16(15)17(19)20-3/h9,12-16,18H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.408 g/mol  logS: -3.38092  SlogP: 3.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273964  Sterimol/B1: 2.89826  Sterimol/B2: 5.50597  Sterimol/B3: 5.89387
  Sterimol/B4: 6.03108  Sterimol/L: 12.9373 
 
 Surface and Volume Properties
  Accessible surface: 522.09  Positive charged surface: 411.198  Negative charged surface: 110.891  Volume: 292
  Hydrophobic surface: 446.338  Hydrophilic surface: 75.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.