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CHEMBRIDGE-ZINC04756236

 MMsINC code: MMs00785568
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)c(C)c1O)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c1-11-15(22-3)10-9-14(17(11)21)16-18(12(2)19-20-16)23-13-7-5-4-6-8-13/h4-10,21H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.1611  SlogP: 4.20004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112427  Sterimol/B1: 3.58089  Sterimol/B2: 3.73799  Sterimol/B3: 4.20681
  Sterimol/B4: 7.48374  Sterimol/L: 13.0933 
 
 Surface and Volume Properties
  Accessible surface: 550.142  Positive charged surface: 375.902  Negative charged surface: 174.24  Volume: 301.5
  Hydrophobic surface: 459.337  Hydrophilic surface: 90.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.