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AURORAFEINCHEMIE-ZINC02102294

 MMsINC code: MMs00449940
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2C)C(=CC1=O)CCCC
InChI:   InChI=1/C24H25NO6/c1-3-4-8-17-13-21(27)31-23-15(2)19(12-11-18(17)23)30-14-20(26)25-22(24(28)29)16-9-6-5-7-10-16/h5-7,9-13,22H,3-4,8,14H2,1-2H3,(H,25,26)(H,28,29)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -7.05467  SlogP: 2.56932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537989  Sterimol/B1: 2.31364  Sterimol/B2: 4.48855  Sterimol/B3: 4.68646
  Sterimol/B4: 9.58431  Sterimol/L: 19.0778 
 
 Surface and Volume Properties
  Accessible surface: 732.705  Positive charged surface: 427.017  Negative charged surface: 305.688  Volume: 403
  Hydrophobic surface: 526.594  Hydrophilic surface: 206.111
 
 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:


MMs00449939
AURORAFEINCHEMIE-ZINC02102294