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KEYORGANICS-ZINC04072807

 MMsINC code: MMs02120858
Type: Neutral
Formula: C18H17NO3
SMILES:   O1CCOC1(C)c1cc2c(noc2-c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H17NO3/c1-12-4-3-5-13(10-12)17-15-11-14(6-7-16(15)19-22-17)18(2)20-8-9-21-18/h3-7,10-11H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.53786  SlogP: 4.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108756  Sterimol/B1: 2.68564  Sterimol/B2: 4.00901  Sterimol/B3: 4.93131
  Sterimol/B4: 6.16761  Sterimol/L: 14.9026 
 
 Surface and Volume Properties
  Accessible surface: 534.592  Positive charged surface: 335.052  Negative charged surface: 194.251  Volume: 287.25
  Hydrophobic surface: 466.333  Hydrophilic surface: 68.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.