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NCID-ZINC05760262

 MMsINC code: MMs02495944
Type: Neutral
Formula: C15H15NO4
SMILES:   O=C1c2c(CN3C1(CCC3=O)CCC(O)=O)cccc2
InChI:   InChI=1/C15H15NO4/c17-12-5-7-15(8-6-13(18)19)14(20)11-4-2-1-3-10(11)9-16(12)15/h1-4H,5-9H2,(H,18,19)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.19083  SlogP: 1.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23771  Sterimol/B1: 3.51692  Sterimol/B2: 4.23247  Sterimol/B3: 4.2856
  Sterimol/B4: 6.52335  Sterimol/L: 12.1332 
 
 Surface and Volume Properties
  Accessible surface: 467.637  Positive charged surface: 269.231  Negative charged surface: 198.406  Volume: 248
  Hydrophobic surface: 297.969  Hydrophilic surface: 169.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02495945
NCID-ZINC05760262