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AURORAFEINCHEMIE-ZINC02154896

 MMsINC code: MMs00451801
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C23H23NO6/c1-2-3-7-16-12-21(26)30-19-13-17(10-11-18(16)19)29-14-20(25)24-22(23(27)28)15-8-5-4-6-9-15/h4-6,8-13,22H,2-3,7,14H2,1H3,(H,24,25)(H,27,28)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -6.8942  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464339  Sterimol/B1: 2.28089  Sterimol/B2: 3.49425  Sterimol/B3: 4.98587
  Sterimol/B4: 9.43156  Sterimol/L: 19.0608 
 
 Surface and Volume Properties
  Accessible surface: 720.013  Positive charged surface: 410.56  Negative charged surface: 309.453  Volume: 387.25
  Hydrophobic surface: 500.015  Hydrophilic surface: 219.998
 
 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:


MMs00451800
AURORAFEINCHEMIE-ZINC02154896