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MDPI-ZINC03847260

 MMsINC code: MMs02180739
Type: Neutral
Formula: C15H16N2O3
SMILES:   O=C1N2C(C3Nc4c(C3CC2C(O)=O)cccc4)CC1
InChI:   InChI=1/C15H16N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,9,11-12,14,16H,5-7H2,(H,19,20)/t9-,11+,12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -1.88533  SlogP: 1.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126637  Sterimol/B1: 3.57877  Sterimol/B2: 3.74617  Sterimol/B3: 4.71131
  Sterimol/B4: 5.18855  Sterimol/L: 12.3861 
 
 Surface and Volume Properties
  Accessible surface: 463.686  Positive charged surface: 289.565  Negative charged surface: 174.121  Volume: 247.875
  Hydrophobic surface: 325.437  Hydrophilic surface: 138.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02180740
MDPI-ZINC03847260