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NCID-ZINC05923183

 MMsINC code: MMs02511494
Type: Neutral
Formula: C19H24N2O7
SMILES:   O(C(=O)C1N(C(=O)C(NC(OCc2ccccc2)=O)C)C1C(OCC)=O)CC
InChI:   InChI=1/C19H24N2O7/c1-4-26-17(23)14-15(18(24)27-5-2)21(14)16(22)12(3)20-19(25)28-11-13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3,(H,20,25)/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.408 g/mol  logS: -3.62122  SlogP: 1.2733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474129  Sterimol/B1: 2.55802  Sterimol/B2: 3.29512  Sterimol/B3: 4.64079
  Sterimol/B4: 10.185  Sterimol/L: 19.7246 
 
 Surface and Volume Properties
  Accessible surface: 741.57  Positive charged surface: 489.537  Negative charged surface: 252.033  Volume: 370.375
  Hydrophobic surface: 521.149  Hydrophilic surface: 220.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.