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PUBCHEM-ZINC02429245

 MMsINC code: MMs02887468
Type: Neutral
Formula: C21H22ClNO4
SMILES:   Clc1cc(ccc1)COc1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1
InChI:   InChI=1/C21H22ClNO4/c1-14-20(21(24)26-10-9-25-3)18-12-17(7-8-19(18)23(14)2)27-13-15-5-4-6-16(22)11-15/h4-8,11-12H,9-10,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.863 g/mol  logS: -4.95912  SlogP: 5.14792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708771  Sterimol/B1: 3.77058  Sterimol/B2: 4.06415  Sterimol/B3: 4.76975
  Sterimol/B4: 8.42601  Sterimol/L: 17.625 
 
 Surface and Volume Properties
  Accessible surface: 707.482  Positive charged surface: 434.494  Negative charged surface: 267.452  Volume: 368.625
  Hydrophobic surface: 653.784  Hydrophilic surface: 53.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.