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NCID-ZINC01576084

 MMsINC code: MMs02234704
Type: Neutral
Formula: C14H19N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NCC(=O)N
InChI:   InChI=1/C14H19N3O5/c1-9(18)12(13(20)16-7-11(15)19)17-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,12,18H,7-8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.322 g/mol  logS: -2.18363  SlogP: -0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481564  Sterimol/B1: 2.52705  Sterimol/B2: 3.16064  Sterimol/B3: 3.82606
  Sterimol/B4: 7.50709  Sterimol/L: 18.5003 
 
 Surface and Volume Properties
  Accessible surface: 574.213  Positive charged surface: 367.054  Negative charged surface: 207.159  Volume: 286.625
  Hydrophobic surface: 317.04  Hydrophilic surface: 257.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.