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ASINEX-ZINC00034444

 MMsINC code: MMs00060915
Type: Neutral
Formula: C17H19NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1ccccc1O
InChI:   InChI=1/C17H19NO3/c1-20-15-9-11-7-8-18-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)19/h3-6,9-10,17-19H,7-8H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.81596  SlogP: 2.73997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161124  Sterimol/B1: 3.55698  Sterimol/B2: 4.26329  Sterimol/B3: 5.36532
  Sterimol/B4: 6.61436  Sterimol/L: 13.8212 
 
 Surface and Volume Properties
  Accessible surface: 513.657  Positive charged surface: 401.343  Negative charged surface: 112.314  Volume: 280
  Hydrophobic surface: 445.451  Hydrophilic surface: 68.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00060916
ASINEX-ZINC00034444