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KEYORGANICS-ZINC04014718

 MMsINC code: MMs02116279
Type: Neutral
Formula: C18H17NO2
SMILES:   O(\N=C\1/CCCc2c/1cccc2)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H17NO2/c1-13-9-11-15(12-10-13)18(20)21-19-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-12H,4,6,8H2,1H3/b19-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -5.03595  SlogP: 3.89239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122845  Sterimol/B1: 2.82784  Sterimol/B2: 3.10038  Sterimol/B3: 4.24266
  Sterimol/B4: 5.42741  Sterimol/L: 17.1916 
 
 Surface and Volume Properties
  Accessible surface: 536.619  Positive charged surface: 314.855  Negative charged surface: 221.764  Volume: 281.125
  Hydrophobic surface: 484.019  Hydrophilic surface: 52.6
 
 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: no related molecules available.