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NCID-ZINC05542021

 MMsINC code: MMs02472364
Type: Neutral
Formula: C17H16N2O5
SMILES:   O=C1N2C(CC1)(c1[nH]c3c(c1CC2C(O)=O)cccc3)C(OC)=O
InChI:   InChI=1/C17H16N2O5/c1-24-16(23)17-7-6-13(20)19(17)12(15(21)22)8-10-9-4-2-3-5-11(9)18-14(10)17/h2-5,12,18H,6-8H2,1H3,(H,21,22)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.324 g/mol  logS: -2.68825  SlogP: 1.47937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283697  Sterimol/B1: 2.30575  Sterimol/B2: 3.56341  Sterimol/B3: 5.81952
  Sterimol/B4: 7.09928  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 515.336  Positive charged surface: 337.331  Negative charged surface: 171.374  Volume: 288.875
  Hydrophobic surface: 380.558  Hydrophilic surface: 134.778
 
 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


MMs02472365
NCID-ZINC05542021