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NCID-ZINC01625716

 MMsINC code: MMs02272350
Type: Neutral
Formula: C19H21NO4
SMILES:   O1c2c(CC3NCCc4c3c1c(OC)cc4)ccc(OC)c2OC
InChI:   InChI=1/C19H21NO4/c1-21-14-6-4-11-8-9-20-13-10-12-5-7-15(22-2)19(23-3)17(12)24-18(14)16(11)13/h4-7,13,20H,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.42697  SlogP: 3.34304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668585  Sterimol/B1: 2.16227  Sterimol/B2: 2.82166  Sterimol/B3: 3.32206
  Sterimol/B4: 9.07995  Sterimol/L: 14.8973 
 
 Surface and Volume Properties
  Accessible surface: 540.212  Positive charged surface: 438.891  Negative charged surface: 101.321  Volume: 311.5
  Hydrophobic surface: 499.978  Hydrophilic surface: 40.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02272351
NCID-ZINC01625716