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NCID-ZINC05829059

 MMsINC code: MMs02503612
Type: Neutral
Formula: C17H23N3O6
SMILES:   O(C(=O)CNC(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccccc1)CC
InChI:   InChI=1/C17H23N3O6/c1-2-26-15(23)10-19-17(25)13(8-11-6-4-3-5-7-11)20-16(24)12(18)9-14(21)22/h3-7,12-13H,2,8-10,18H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.386 g/mol  logS: -2.06955  SlogP: -0.80483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484902  Sterimol/B1: 3.25858  Sterimol/B2: 4.3033  Sterimol/B3: 4.34793
  Sterimol/B4: 6.76552  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 633.44  Positive charged surface: 417.922  Negative charged surface: 215.518  Volume: 337.75
  Hydrophobic surface: 356.629  Hydrophilic surface: 276.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.