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NCID-ZINC01576662

 MMsINC code: MMs02235197
Type: Neutral
Formula: C21H24N2O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C21H24N2O5/c1-14(24)22-18(12-15-6-4-3-5-7-15)20(26)23-19(21(27)28-2)13-16-8-10-17(25)11-9-16/h3-11,18-19,25H,12-13H2,1-2H3,(H,22,24)(H,23,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.648  SlogP: 1.33984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176024  Sterimol/B1: 2.44883  Sterimol/B2: 2.89622  Sterimol/B3: 6.82867
  Sterimol/B4: 10.4071  Sterimol/L: 15.4259 
 
 Surface and Volume Properties
  Accessible surface: 660.574  Positive charged surface: 421.615  Negative charged surface: 238.959  Volume: 372.125
  Hydrophobic surface: 520.543  Hydrophilic surface: 140.031
 
 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: no related molecules available.