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PUBCHEM-ZINC02554931

 MMsINC code: MMs02900322
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)c(O)c(OC)cc4)C
InChI:   InChI=1/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.42731  SlogP: 2.96254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537371  Sterimol/B1: 2.0654  Sterimol/B2: 3.21055  Sterimol/B3: 3.3412
  Sterimol/B4: 10.5823  Sterimol/L: 13.9205 
 
 Surface and Volume Properties
  Accessible surface: 542.151  Positive charged surface: 440.751  Negative charged surface: 94.7028  Volume: 308.625
  Hydrophobic surface: 461.825  Hydrophilic surface: 80.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02900323
PUBCHEM-ZINC02554931