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PUBCHEM-ZINC06071449

 MMsINC code: MMs03524276
Type: Neutral
Formula: C13H16N2O3
SMILES:   Oc1c2NC(O)C3N(CCC3)C(=O)c2ccc1C
InChI:   InChI=1/C13H16N2O3/c1-7-4-5-8-10(11(7)16)14-12(17)9-3-2-6-15(9)13(8)18/h4-5,9,12,14,16-17H,2-3,6H2,1H3/t9-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=134.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.39941  SlogP: 1.04912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122774  Sterimol/B1: 3.486  Sterimol/B2: 3.76964  Sterimol/B3: 3.83468
  Sterimol/B4: 4.91114  Sterimol/L: 12.9385 
 
 Surface and Volume Properties
  Accessible surface: 437.156  Positive charged surface: 302.574  Negative charged surface: 134.582  Volume: 230.875
  Hydrophobic surface: 310.519  Hydrophilic surface: 126.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.