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NCID-ZINC01704389

 MMsINC code: MMs02333202
Type: Neutral
Formula: C12H11NO
SMILES:   O=C1NC(=CC(=C1)c1ccccc1)C
InChI:   InChI=1/C12H11NO/c1-9-7-11(8-12(14)13-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -2.77399  SlogP: 2.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910471  Sterimol/B1: 2.46279  Sterimol/B2: 2.61127  Sterimol/B3: 3.59549
  Sterimol/B4: 6.11147  Sterimol/L: 12.3675 
 
 Surface and Volume Properties
  Accessible surface: 397.604  Positive charged surface: 220.28  Negative charged surface: 177.325  Volume: 190.5
  Hydrophobic surface: 323.781  Hydrophilic surface: 73.823
 
 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: no related molecules available.