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AURORAFEINCHEMIE-ZINC02132667

 MMsINC code: MMs00451222
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(ccc(O)c2CNC(C(CC)C)C(O)=O)C(=O)C(Oc2ccccc2)=C1C
InChI:   InChI=1/C23H25NO6/c1-4-13(2)19(23(27)28)24-12-17-18(25)11-10-16-20(26)21(14(3)29-22(16)17)30-15-8-6-5-7-9-15/h5-11,13,19,24-25H,4,12H2,1-3H3,(H,27,28)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.22705  SlogP: 4.1331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115982  Sterimol/B1: 2.01619  Sterimol/B2: 3.7448  Sterimol/B3: 4.85796
  Sterimol/B4: 10.4245  Sterimol/L: 17.2204 
 
 Surface and Volume Properties
  Accessible surface: 666.591  Positive charged surface: 404.245  Negative charged surface: 262.346  Volume: 387.875
  Hydrophobic surface: 473.91  Hydrophilic surface: 192.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.