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PUBCHEM-ZINC02011503

 MMsINC code: MMs02849541
Type: Neutral
Formula: C20H21NO5
SMILES:   o1cc(c2c1ccc(O)c2CN(C)C)C(=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H21NO5/c1-21(2)10-14-16(22)7-8-17-19(14)15(11-26-17)20(23)13-6-5-12(24-3)9-18(13)25-4/h5-9,11,22H,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -4.51328  SlogP: 3.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273101  Sterimol/B1: 2.48922  Sterimol/B2: 3.39625  Sterimol/B3: 6.37416
  Sterimol/B4: 7.82857  Sterimol/L: 13.4767 
 
 Surface and Volume Properties
  Accessible surface: 576.765  Positive charged surface: 425.094  Negative charged surface: 149.798  Volume: 337.875
  Hydrophobic surface: 489.727  Hydrophilic surface: 87.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02849542
PUBCHEM-ZINC02011503