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PUBCHEM-ZINC05599938

 MMsINC code: MMs03320083
Type: Neutral
Formula: C19H21NO4
SMILES:   O1c2c(OC1)cc1c(c2)C(N(CC1)C)C(O)c1ccc(OC)cc1
InChI:   InChI=1/C19H21NO4/c1-20-8-7-13-9-16-17(24-11-23-16)10-15(13)18(20)19(21)12-3-5-14(22-2)6-4-12/h3-6,9-10,18-19,21H,7-8,11H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.01104  SlogP: 2.87747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121758  Sterimol/B1: 1.969  Sterimol/B2: 3.55971  Sterimol/B3: 3.9863
  Sterimol/B4: 10.1827  Sterimol/L: 14.0008 
 
 Surface and Volume Properties
  Accessible surface: 536.05  Positive charged surface: 412.213  Negative charged surface: 123.836  Volume: 309.125
  Hydrophobic surface: 449.918  Hydrophilic surface: 86.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03320084
PUBCHEM-ZINC05599938