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AURORAFEINCHEMIE-ZINC02092011

 MMsINC code: MMs00449480
Type: Ionized
Formula: C23H22NO6-
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)/p-1/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -5.75417  SlogP: 1.64367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105308  Sterimol/B1: 3.23527  Sterimol/B2: 3.70926  Sterimol/B3: 4.37953
  Sterimol/B4: 7.70861  Sterimol/L: 17.0938 
 
 Surface and Volume Properties
  Accessible surface: 621.964  Positive charged surface: 341.657  Negative charged surface: 280.307  Volume: 385.25
  Hydrophobic surface: 429.552  Hydrophilic surface: 192.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00449479
AURORAFEINCHEMIE-ZINC02092011