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CHEMBRIDGE-ZINC04702085

 MMsINC code: MMs00778369
Type: Neutral
Formula: C20H26O3
SMILES:   O(CCCOc1ccc(cc1)C(CC)C)c1cc(OC)ccc1
InChI:   InChI=1/C20H26O3/c1-4-16(2)17-9-11-18(12-10-17)22-13-6-14-23-20-8-5-7-19(15-20)21-3/h5,7-12,15-16H,4,6,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -5.55171  SlogP: 5.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181332  Sterimol/B1: 2.42393  Sterimol/B2: 3.07849  Sterimol/B3: 4.80548
  Sterimol/B4: 6.19341  Sterimol/L: 22.1928 
 
 Surface and Volume Properties
  Accessible surface: 638.355  Positive charged surface: 452.08  Negative charged surface: 186.275  Volume: 334.375
  Hydrophobic surface: 576.127  Hydrophilic surface: 62.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.