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AURORAFEINCHEMIE-ZINC04029491

 MMsINC code: MMs00463461
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C23H23NO6/c1-3-16-12-21(25)30-20-13-17(9-10-18(16)20)29-14(2)22(26)24-19(23(27)28)11-15-7-5-4-6-8-15/h4-10,12-14,19H,3,11H2,1-2H3,(H,24,26)(H,27,28)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.99199  SlogP: 2.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910923  Sterimol/B1: 2.17697  Sterimol/B2: 5.40332  Sterimol/B3: 6.06642
  Sterimol/B4: 6.83572  Sterimol/L: 17.0215 
 
 Surface and Volume Properties
  Accessible surface: 689.636  Positive charged surface: 388.883  Negative charged surface: 300.754  Volume: 384.125
  Hydrophobic surface: 465.731  Hydrophilic surface: 223.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00463462
AURORAFEINCHEMIE-ZINC04029491