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ASINEX-ZINC00134407

 MMsINC code: MMs00080839
Type: Neutral
Formula: C15H17NO2
SMILES:   O1CCN(CC1)Cc1ccc2c(cccc2)c1O
InChI:   InChI=1/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.06374  SlogP: 2.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115818  Sterimol/B1: 3.22008  Sterimol/B2: 4.04697  Sterimol/B3: 4.23582
  Sterimol/B4: 4.42468  Sterimol/L: 14.1513 
 
 Surface and Volume Properties
  Accessible surface: 462.129  Positive charged surface: 320.931  Negative charged surface: 130.127  Volume: 242.875
  Hydrophobic surface: 410.806  Hydrophilic surface: 51.323
 
 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


MMs00080840
ASINEX-ZINC00134407