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NCID-ZINC01760377

 MMsINC code: MMs02366915
Type: Neutral
Formula: C18H17NO3
SMILES:   o1nc(c(-c2ccccc2O)c1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17NO3/c1-3-16-17(14-6-4-5-7-15(14)20)18(19-22-16)12-8-10-13(21-2)11-9-12/h4-11,20H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.05638  SlogP: 4.28517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127432  Sterimol/B1: 2.67521  Sterimol/B2: 3.94353  Sterimol/B3: 5.33642
  Sterimol/B4: 6.91994  Sterimol/L: 15.1558 
 
 Surface and Volume Properties
  Accessible surface: 527.132  Positive charged surface: 330.462  Negative charged surface: 196.67  Volume: 289
  Hydrophobic surface: 443.164  Hydrophilic surface: 83.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.