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CHEMBRIDGE-ZINC04989795

 MMsINC code: MMs00822083
Type: Neutral
Formula: C16H19NO
SMILES:   O(CCN1CCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO/c1-2-6-15-13-16(8-7-14(15)5-1)18-12-11-17-9-3-4-10-17/h1-2,5-8,13H,3-4,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.76341  SlogP: 3.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360836  Sterimol/B1: 2.88711  Sterimol/B2: 3.50289  Sterimol/B3: 3.67014
  Sterimol/B4: 4.63737  Sterimol/L: 15.6652 
 
 Surface and Volume Properties
  Accessible surface: 499.304  Positive charged surface: 339.886  Negative charged surface: 148.347  Volume: 256.375
  Hydrophobic surface: 493.867  Hydrophilic surface: 5.437
 
 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


MMs00822084
CHEMBRIDGE-ZINC04989795