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AURORAFEINCHEMIE-ZINC04083405

MMsINC code: MMs00467476

Type: Neutral
Formula: C11H13NO4
SMILES:   Oc1cc2CC(NCc2cc1O)C(OC)=O
InChI:   InChI=1/C11H13NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h3-4,8,12-14H,2,5H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -0.99352  SlogP: 0.55147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361226  Sterimol/B1: 2.44021  Sterimol/B2: 3.14174  Sterimol/B3: 3.22099
  Sterimol/B4: 5.13343  Sterimol/L: 13.7065 
 
 Surface and Volume Properties
  Accessible surface: 429.338  Positive charged surface: 311.116  Negative charged surface: 118.222  Volume: 202.875
  Hydrophobic surface: 262.447  Hydrophilic surface: 166.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.