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NCID-ZINC00899816

 MMsINC code: MMs02218031
Type: Neutral
Formula: C20H24O3
SMILES:   O1C(CCCC1CCc1ccc(O)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -3.9748  SlogP: 4.73927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689762  Sterimol/B1: 2.18793  Sterimol/B2: 3.04169  Sterimol/B3: 4.1986
  Sterimol/B4: 9.29677  Sterimol/L: 16.7374 
 
 Surface and Volume Properties
  Accessible surface: 609.598  Positive charged surface: 425.508  Negative charged surface: 184.091  Volume: 321.5
  Hydrophobic surface: 546.579  Hydrophilic surface: 63.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.