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AURORAFEINCHEMIE-ZINC01849595

 MMsINC code: MMs00449143
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C(CCNC)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.22225  SlogP: 3.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204248  Sterimol/B1: 2.36015  Sterimol/B2: 2.47351  Sterimol/B3: 5.55421
  Sterimol/B4: 9.52842  Sterimol/L: 13.5335 
 
 Surface and Volume Properties
  Accessible surface: 545.394  Positive charged surface: 391.73  Negative charged surface: 153.664  Volume: 285.125
  Hydrophobic surface: 512.742  Hydrophilic surface: 32.652
 
 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


MMs00449144
AURORAFEINCHEMIE-ZINC01849595