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CHEMBRIDGE-ZINC02845871

 MMsINC code: MMs00725815
Type: Neutral
Formula: C17H17NO2
SMILES:   O1CCN(CC1)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C17H17NO2/c1-3-7-15-13(5-1)17(18-9-11-19-12-10-18)14-6-2-4-8-16(14)20-15/h1-8,17H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.86466  SlogP: 3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150395  Sterimol/B1: 2.55117  Sterimol/B2: 3.83761  Sterimol/B3: 4.01511
  Sterimol/B4: 6.94897  Sterimol/L: 12.0394 
 
 Surface and Volume Properties
  Accessible surface: 474.001  Positive charged surface: 319.753  Negative charged surface: 154.248  Volume: 261.625
  Hydrophobic surface: 459.743  Hydrophilic surface: 14.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00725816
CHEMBRIDGE-ZINC02845871