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IBS-ZINC02098028

 MMsINC code: MMs01784148
Type: Ionized
Formula: C21H24NO5-
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
InChI:   InChI=1/C21H25NO5/c1-14(2)11-12-27-18-9-5-16(6-10-18)20(24)22-19(21(25)26)13-15-3-7-17(23)8-4-15/h3-10,14,19,23H,11-13H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -4.86452  SlogP: 1.90807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635673  Sterimol/B1: 3.40834  Sterimol/B2: 4.87688  Sterimol/B3: 5.01448
  Sterimol/B4: 6.88787  Sterimol/L: 18.499 
 
 Surface and Volume Properties
  Accessible surface: 668.008  Positive charged surface: 402.655  Negative charged surface: 265.353  Volume: 364.625
  Hydrophobic surface: 468.49  Hydrophilic surface: 199.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01784147
IBS-ZINC02098028