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CHEMBLOCK-ZINC04343036

MMsINC code: MMs00547752

Type: Neutral
Formula: C17H20N2O3
SMILES:   O1C(C)(C)C2(N(CCc3c2[nH]c2c3cc(OC)cc2)C1=O)C
InChI:   InChI=1/C17H20N2O3/c1-16(2)17(3)14-11(7-8-19(17)15(20)22-16)12-9-10(21-4)5-6-13(12)18-14/h5-6,9,18H,7-8H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.30938  SlogP: 3.49007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951268  Sterimol/B1: 2.27426  Sterimol/B2: 2.67051  Sterimol/B3: 5.45377
  Sterimol/B4: 6.57053  Sterimol/L: 14.5959 
 
 Surface and Volume Properties
  Accessible surface: 507.955  Positive charged surface: 344.065  Negative charged surface: 158.41  Volume: 284.375
  Hydrophobic surface: 382.136  Hydrophilic surface: 125.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.