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ASINEX-ZINC00033681

 MMsINC code: MMs00060798
Type: Neutral
Formula: C18H19NO3
SMILES:   o1cccc1Cn1c(c2c(c1C)C(OCC)=CC=CC2=O)C
InChI:   InChI=1/C18H19NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5-10H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.72093  SlogP: 4.14254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102736  Sterimol/B1: 2.26024  Sterimol/B2: 3.47414  Sterimol/B3: 3.76663
  Sterimol/B4: 8.54228  Sterimol/L: 13.8799 
 
 Surface and Volume Properties
  Accessible surface: 529.045  Positive charged surface: 309.606  Negative charged surface: 219.438  Volume: 296.25
  Hydrophobic surface: 449.045  Hydrophilic surface: 80
 
 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.