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CHEMBRIDGE-ZINC02844549

 MMsINC code: MMs00725278
Type: Neutral
Formula: C13H15NO
SMILES:   O(CCNC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H15NO/c1-14-9-10-15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.269 g/mol  logS: -3.08008  SlogP: 2.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338348  Sterimol/B1: 2.36014  Sterimol/B2: 3.37706  Sterimol/B3: 3.85254
  Sterimol/B4: 6.19541  Sterimol/L: 13.4815 
 
 Surface and Volume Properties
  Accessible surface: 437.768  Positive charged surface: 306.423  Negative charged surface: 120.517  Volume: 211.875
  Hydrophobic surface: 413.75  Hydrophilic surface: 24.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725279
CHEMBRIDGE-ZINC02844549