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AURORAFEINCHEMIE-ZINC03833014

 MMsINC code: MMs00456613
Type: Neutral
Formula: C18H11NO2
SMILES:   OC=1c2c3c(cccc3ccc2)C(=O)C=1c1ncccc1
InChI:   InChI=1/C18H11NO2/c20-17-12-7-3-5-11-6-4-8-13(15(11)12)18(21)16(17)14-9-1-2-10-19-14/h1-10,20H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.291 g/mol  logS: -4.54224  SlogP: 3.8574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300854  Sterimol/B1: 2.174  Sterimol/B2: 3.80359  Sterimol/B3: 3.98787
  Sterimol/B4: 5.68652  Sterimol/L: 14.3003 
 
 Surface and Volume Properties
  Accessible surface: 474.237  Positive charged surface: 269.055  Negative charged surface: 194.079  Volume: 260.375
  Hydrophobic surface: 400.813  Hydrophilic surface: 73.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00456614
AURORAFEINCHEMIE-ZINC03833014