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ENAMINE-ZINC03606561

 MMsINC code: MMs01522657
Type: Neutral
Formula: C19H21NO3
SMILES:   O(CC(=O)NC1CCCc2c1cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C19H21NO3/c1-22-15-9-11-16(12-10-15)23-13-19(21)20-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,20,21)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.32697  SlogP: 3.36327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527043  Sterimol/B1: 2.36215  Sterimol/B2: 4.02286  Sterimol/B3: 5.24215
  Sterimol/B4: 5.65733  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 584.004  Positive charged surface: 395.062  Negative charged surface: 188.942  Volume: 307.375
  Hydrophobic surface: 527.04  Hydrophilic surface: 56.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.