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PUBCHEM-ZINC06018927

 MMsINC code: MMs03494467
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1ccc2c(C3N(Cc4c(C3)ccc(OC)c4O)CC2)c1O
InChI:   InChI=1/C19H21NO4/c1-23-15-6-4-12-9-14-17-11(3-5-16(24-2)19(17)22)7-8-20(14)10-13(12)18(15)21/h3-6,14,21-22H,7-10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.76883  SlogP: 3.13234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336629  Sterimol/B1: 2.49532  Sterimol/B2: 2.95802  Sterimol/B3: 3.25665
  Sterimol/B4: 7.61662  Sterimol/L: 17.0944 
 
 Surface and Volume Properties
  Accessible surface: 557.457  Positive charged surface: 434.308  Negative charged surface: 123.149  Volume: 308.25
  Hydrophobic surface: 460.241  Hydrophilic surface: 97.216
 
 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


MMs03494468
PUBCHEM-ZINC06018927