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PUBCHEM-ZINC03646614

 MMsINC code: MMs03033064
Type: Neutral
Formula: C24H29NO5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H29NO5/c1-24(2,3)30-23(29)25-20(15-18-12-8-5-9-13-18)21(26)16-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,25,29)(H,27,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -4.44589  SlogP: 4.02504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620171  Sterimol/B1: 3.86069  Sterimol/B2: 3.89684  Sterimol/B3: 4.83205
  Sterimol/B4: 5.95162  Sterimol/L: 18.632 
 
 Surface and Volume Properties
  Accessible surface: 680.584  Positive charged surface: 433.16  Negative charged surface: 247.424  Volume: 406.75
  Hydrophobic surface: 527  Hydrophilic surface: 153.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03033065
PUBCHEM-ZINC03646614