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PEAKDALE-ZINC01743977

 MMsINC code: MMs02615630
Type: Ionized
Formula: C19H21N4O7-
SMILES:   O(c1ccccc1C(=O)NC(CC)C(=O)NCC(=O)[O-])c1nc(OC)cc(OC)n1
InChI:   InChI=1/C19H22N4O7/c1-4-12(18(27)20-10-16(24)25)21-17(26)11-7-5-6-8-13(11)30-19-22-14(28-2)9-15(23-19)29-3/h5-9,12H,4,10H2,1-3H3,(H,20,27)(H,21,26)(H,24,25)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.398 g/mol  logS: -4.49944  SlogP: -0.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233058  Sterimol/B1: 2.17236  Sterimol/B2: 4.34309  Sterimol/B3: 7.26318
  Sterimol/B4: 7.97602  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 679.596  Positive charged surface: 441.362  Negative charged surface: 238.235  Volume: 376.375
  Hydrophobic surface: 465.954  Hydrophilic surface: 213.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02615629
PEAKDALE-ZINC01743977