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NCID-ZINC01753171

 MMsINC code: MMs02363083
Type: Neutral
Formula: C16H15NO4
SMILES:   OC(=O)C1CC(c2nc3c(cccc3)c(c2C1)C(O)=O)C
InChI:   InChI=1/C16H15NO4/c1-8-6-9(15(18)19)7-11-13(16(20)21)10-4-2-3-5-12(10)17-14(8)11/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,20,21)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -2.4705  SlogP: 2.68347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680531  Sterimol/B1: 2.11768  Sterimol/B2: 2.20085  Sterimol/B3: 4.35291
  Sterimol/B4: 7.97341  Sterimol/L: 13.5181 
 
 Surface and Volume Properties
  Accessible surface: 490.685  Positive charged surface: 285.494  Negative charged surface: 199.154  Volume: 257
  Hydrophobic surface: 285.776  Hydrophilic surface: 204.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02363084
NCID-ZINC01753171