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AURORAFEINCHEMIE-ZINC02156234

 MMsINC code: MMs00451863
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])C)C)c2C)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C24H25NO6/c1-13-18-10-11-20(30-16(4)22(26)25-15(3)23(27)28)14(2)21(18)31-24(29)19(13)12-17-8-6-5-7-9-17/h5-11,15-16H,12H2,1-4H3,(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -6.23449  SlogP: 1.95209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114902  Sterimol/B1: 2.55778  Sterimol/B2: 2.67308  Sterimol/B3: 6.68835
  Sterimol/B4: 7.77156  Sterimol/L: 17.5849 
 
 Surface and Volume Properties
  Accessible surface: 704.445  Positive charged surface: 407.976  Negative charged surface: 296.469  Volume: 404.125
  Hydrophobic surface: 513.612  Hydrophilic surface: 190.833
 
 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:


MMs00451862
AURORAFEINCHEMIE-ZINC02156234