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NCID-ZINC01859448

 MMsINC code: MMs02373134
Type: Neutral
Formula: C24H29NO5
SMILES:   OC(=O)C(C(CC(=O)C(C)(C)C)c1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C24H29NO5/c1-15(2)16-6-8-17(9-7-16)20(14-21(26)24(3,4)5)22(23(27)28)18-10-12-19(13-11-18)25(29)30/h6-13,15,20,22H,14H2,1-5H3,(H,27,28)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -6.11477  SlogP: 5.6755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151979  Sterimol/B1: 2.46899  Sterimol/B2: 3.53366  Sterimol/B3: 4.00983
  Sterimol/B4: 11.6445  Sterimol/L: 15.9344 
 
 Surface and Volume Properties
  Accessible surface: 676.839  Positive charged surface: 406.366  Negative charged surface: 270.473  Volume: 405.375
  Hydrophobic surface: 420.316  Hydrophilic surface: 256.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02373135
NCID-ZINC01859448