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AURORAFEINCHEMIE-ZINC02107338

 MMsINC code: MMs00450211
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1c2c(ccc(OC)c2C)C(C)=C(CCC(=O)NC(Cc2ccccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C24H25NO6/c1-14-17-9-11-20(30-3)15(2)22(17)31-24(29)18(14)10-12-21(26)25-19(23(27)28)13-16-7-5-4-6-8-16/h4-9,11,19H,10,12-13H2,1-3H3,(H,25,26)(H,27,28)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -5.34391  SlogP: 1.95369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450465  Sterimol/B1: 3.54069  Sterimol/B2: 3.65896  Sterimol/B3: 3.89341
  Sterimol/B4: 7.54564  Sterimol/L: 19.0989 
 
 Surface and Volume Properties
  Accessible surface: 705.566  Positive charged surface: 438.011  Negative charged surface: 267.555  Volume: 402.625
  Hydrophobic surface: 543.92  Hydrophilic surface: 161.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00450210
AURORAFEINCHEMIE-ZINC02107338