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NCID-ZINC05431408

 MMsINC code: MMs02461023
Type: Neutral
Formula: C17H24O3
SMILES:   O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1C(O)CCCC
InChI:   InChI=1/C17H24O3/c1-4-5-6-15(18)14-9-16(19)12-7-10(2)11(3)8-13(12)17(14)20/h9,12-13,15,18H,4-8H2,1-3H3/t12-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -2.86663  SlogP: 2.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727193  Sterimol/B1: 3.44365  Sterimol/B2: 3.73245  Sterimol/B3: 4.03176
  Sterimol/B4: 5.42585  Sterimol/L: 15.5659 
 
 Surface and Volume Properties
  Accessible surface: 523.544  Positive charged surface: 354.666  Negative charged surface: 168.879  Volume: 284
  Hydrophobic surface: 404.491  Hydrophilic surface: 119.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.