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IBS-ZINC00138891

 MMsINC code: MMs01730693
Type: Neutral
Formula: C18H17NO3
SMILES:   o1ncc(c1-c1cc(CC)c(OC)cc1O)-c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-3-12-9-14(16(20)10-17(12)21-2)18-15(11-19-22-18)13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.21691  SlogP: 4.28517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199533  Sterimol/B1: 2.26703  Sterimol/B2: 2.54142  Sterimol/B3: 6.56447
  Sterimol/B4: 7.65971  Sterimol/L: 13.2772 
 
 Surface and Volume Properties
  Accessible surface: 532.959  Positive charged surface: 362.434  Negative charged surface: 170.525  Volume: 290.375
  Hydrophobic surface: 438.225  Hydrophilic surface: 94.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.