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NCID-ZINC01670024

MMsINC code: MMs02306117

Type: Neutral
Formula: C15H11O+
SMILES:   [o+]1c2c(ccc1-c1ccccc1)cccc2
InChI:   InChI=1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.252 g/mol  logS: -5.49964  SlogP: 4.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51487e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 3.58882
  Sterimol/B4: 4.92992  Sterimol/L: 14.031 
 
 Surface and Volume Properties
  Accessible surface: 423.34  Positive charged surface: 212.105  Negative charged surface: 200.164  Volume: 212.75
  Hydrophobic surface: 405.223  Hydrophilic surface: 18.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.