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AURORAFEINCHEMIE-ZINC04027720

 MMsINC code: MMs00462351
Type: Ionized
Formula: C24H28NO4-
SMILES:   O1CCC(CC1(C)C)C(CCNC(=O)c1ccccc1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C24H29NO4/c1-24(2)16-18(13-15-29-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(27)28/h3-11,18-19H,12-16H2,1-2H3,(H,25,26)(H,27,28)/p-1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -5.09233  SlogP: 3.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095059  Sterimol/B1: 2.25361  Sterimol/B2: 3.48548  Sterimol/B3: 4.10854
  Sterimol/B4: 11.4388  Sterimol/L: 16.6987 
 
 Surface and Volume Properties
  Accessible surface: 689.667  Positive charged surface: 426.581  Negative charged surface: 263.087  Volume: 397.75
  Hydrophobic surface: 547.558  Hydrophilic surface: 142.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00462350
AURORAFEINCHEMIE-ZINC04027720