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NCID-ZINC01654389

 MMsINC code: MMs02293146
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(CC)C(=O)/C(/C(=O)c1[nH]ccc1)=C\1/N(CCC/1)C
InChI:   InChI=1/C14H18N2O3/c1-3-19-14(18)12(11-7-5-9-16(11)2)13(17)10-6-4-8-15-10/h4,6,8,15H,3,5,7,9H2,1-2H3/b12-11-

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Potential Energy
Epot(MMFF94)=69.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.73269  SlogP: 1.7402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087168  Sterimol/B1: 2.27148  Sterimol/B2: 2.31542  Sterimol/B3: 4.49732
  Sterimol/B4: 9.09561  Sterimol/L: 12.5238 
 
 Surface and Volume Properties
  Accessible surface: 488.78  Positive charged surface: 328.97  Negative charged surface: 159.81  Volume: 255.25
  Hydrophobic surface: 374.62  Hydrophilic surface: 114.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.