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PUBCHEM-ZINC05923205

 MMsINC code: MMs03444946
Type: Neutral
Formula: C18H20O3
SMILES:   Oc1ccc(cc1)C(\C(=C/CO)\c1ccc(O)cc1)CC
InChI:   InChI=1/C18H20O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h3-11,17,19-21H,2,12H2,1H3/b18-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -4.12067  SlogP: 3.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372491  Sterimol/B1: 2.57488  Sterimol/B2: 2.93987  Sterimol/B3: 6.44608
  Sterimol/B4: 7.49565  Sterimol/L: 11.9824 
 
 Surface and Volume Properties
  Accessible surface: 523.595  Positive charged surface: 348.053  Negative charged surface: 175.542  Volume: 286.75
  Hydrophobic surface: 328.694  Hydrophilic surface: 194.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.