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AURORAFEINCHEMIE-ZINC02092429

 MMsINC code: MMs00449501
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C24H25NO6/c1-4-17-13-21(26)31-22-14(2)20(11-10-18(17)22)30-15(3)23(27)25-19(24(28)29)12-16-8-6-5-7-9-16/h5-11,13,15,19H,4,12H2,1-3H3,(H,25,27)(H,28,29)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -6.15246  SlogP: 3.28679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110503  Sterimol/B1: 2.25128  Sterimol/B2: 4.50505  Sterimol/B3: 6.43558
  Sterimol/B4: 6.55699  Sterimol/L: 16.7418 
 
 Surface and Volume Properties
  Accessible surface: 710.543  Positive charged surface: 419.694  Negative charged surface: 290.849  Volume: 403.5
  Hydrophobic surface: 500.195  Hydrophilic surface: 210.348
 
 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


MMs00449502
AURORAFEINCHEMIE-ZINC02092429