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CHEMBLOCK-ZINC04474084

MMsINC code: MMs00552433

Type: Neutral
Formula: C18H17NO3
SMILES:   Oc1cc2CC(C\C(=N\OC(=O)c3ccccc3)\c2cc1)C
InChI:   InChI=1/C18H17NO3/c1-12-9-14-11-15(20)7-8-16(14)17(10-12)19-22-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3/b19-17+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.7153  SlogP: 3.53557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016635  Sterimol/B1: 1.97607  Sterimol/B2: 2.6387  Sterimol/B3: 3.27875
  Sterimol/B4: 8.73915  Sterimol/L: 16.6095 
 
 Surface and Volume Properties
  Accessible surface: 547.724  Positive charged surface: 325.721  Negative charged surface: 222.003  Volume: 286
  Hydrophobic surface: 422.492  Hydrophilic surface: 125.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.