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PUBCHEM-ZINC06707783

 MMsINC code: MMs03844313
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(O)=O
InChI:   InChI=1/C12H14N2O3/c1-6(2)10-11(15)14-9-5-7(12(16)17)3-4-8(9)13-10/h3-6,10,13H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.23242  SlogP: 1.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147136  Sterimol/B1: 3.07568  Sterimol/B2: 3.39924  Sterimol/B3: 4.16474
  Sterimol/B4: 4.54612  Sterimol/L: 13.2646 
 
 Surface and Volume Properties
  Accessible surface: 416.014  Positive charged surface: 267.191  Negative charged surface: 148.822  Volume: 216.25
  Hydrophobic surface: 202.906  Hydrophilic surface: 213.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03844314
PUBCHEM-ZINC06707783