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PUBCHEM-ZINC00481599

 MMsINC code: MMs02690319
Type: Neutral
Formula: C18H24O3
SMILES:   Oc1c(CC=C(C)C)c(O)c(cc1C(=O)C)CC=C(C)C
InChI:   InChI=1/C18H24O3/c1-11(2)6-8-14-10-16(13(5)19)18(21)15(17(14)20)9-7-12(3)4/h6-7,10,20-21H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -4.61117  SlogP: 4.31774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145699  Sterimol/B1: 3.45928  Sterimol/B2: 4.0655  Sterimol/B3: 4.29302
  Sterimol/B4: 7.90205  Sterimol/L: 14.1098 
 
 Surface and Volume Properties
  Accessible surface: 565.31  Positive charged surface: 378.339  Negative charged surface: 186.971  Volume: 307.5
  Hydrophobic surface: 448.745  Hydrophilic surface: 116.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.