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CHEMBLOCK-ZINC04614799

MMsINC code: MMs00561800

Type: Neutral
Formula: C15H19NO4
SMILES:   Oc1cc2c(n(CCOCC)c(C)c2C(OC)=O)cc1
InChI:   InChI=1/C15H19NO4/c1-4-20-8-7-16-10(2)14(15(18)19-3)12-9-11(17)5-6-13(12)16/h5-6,9,17H,4,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.37181  SlogP: 2.74482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779905  Sterimol/B1: 3.09702  Sterimol/B2: 4.02423  Sterimol/B3: 4.54384
  Sterimol/B4: 6.59711  Sterimol/L: 15.1976 
 
 Surface and Volume Properties
  Accessible surface: 544.013  Positive charged surface: 376.288  Negative charged surface: 162.612  Volume: 274.5
  Hydrophobic surface: 422.758  Hydrophilic surface: 121.255
 
 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.