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CHEMDIV-ZINC00032134

MMsINC code: MMs00829392

Type: Neutral
Formula: C12H14N2O3
SMILES:   OC(=O)C1N(CCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C12H14N2O3/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.87042  SlogP: 1.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834229  Sterimol/B1: 3.05904  Sterimol/B2: 3.75996  Sterimol/B3: 4.26476
  Sterimol/B4: 4.34219  Sterimol/L: 13.4116 
 
 Surface and Volume Properties
  Accessible surface: 445.048  Positive charged surface: 283.015  Negative charged surface: 162.033  Volume: 218.5
  Hydrophobic surface: 330.743  Hydrophilic surface: 114.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00829393
CHEMDIV-ZINC00032134