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AURORAFEINCHEMIE-ZINC02092013

 MMsINC code: MMs00449481
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-13-14(2)23(28)30-20-12-17(9-10-18(13)20)29-15(3)21(25)24-19(22(26)27)11-16-7-5-4-6-8-16/h4-10,12,15,19H,11H2,1-3H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.49372  SlogP: 2.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696988  Sterimol/B1: 3.14925  Sterimol/B2: 5.50279  Sterimol/B3: 5.76783
  Sterimol/B4: 5.85786  Sterimol/L: 18.4547 
 
 Surface and Volume Properties
  Accessible surface: 676.772  Positive charged surface: 383.203  Negative charged surface: 293.57  Volume: 383.5
  Hydrophobic surface: 478.013  Hydrophilic surface: 198.759
 
 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


MMs00449482
AURORAFEINCHEMIE-ZINC02092013