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CHEMBRIDGE-ZINC02983710

 MMsINC code: MMs00745203
Type: Neutral
Formula: C21H28O4
SMILES:   O(CCOCCOc1ccc(OC)cc1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H28O4/c1-4-17(2)18-5-7-20(8-6-18)24-15-13-23-14-16-25-21-11-9-19(22-3)10-12-21/h5-12,17H,4,13-16H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -5.49258  SlogP: 4.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460788  Sterimol/B1: 4.0145  Sterimol/B2: 4.0367  Sterimol/B3: 4.2721
  Sterimol/B4: 6.68959  Sterimol/L: 21.3663 
 
 Surface and Volume Properties
  Accessible surface: 695.349  Positive charged surface: 511.994  Negative charged surface: 183.355  Volume: 360.375
  Hydrophobic surface: 631.258  Hydrophilic surface: 64.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.