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ENAMINE-ZINC03326669

 MMsINC code: MMs01373704
Type: Neutral
Formula: C15H18NO3-
SMILES:   O=C1N(CC(C1)C(=O)[O-])c1ccccc1C(CC)C
InChI:   InChI=1/C15H19NO3/c1-3-10(2)12-6-4-5-7-13(12)16-9-11(15(18)19)8-14(16)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)/p-1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -3.23064  SlogP: 1.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14318  Sterimol/B1: 2.02962  Sterimol/B2: 2.91695  Sterimol/B3: 4.44863
  Sterimol/B4: 8.75684  Sterimol/L: 12.1622 
 
 Surface and Volume Properties
  Accessible surface: 479.802  Positive charged surface: 292.205  Negative charged surface: 187.597  Volume: 259.125
  Hydrophobic surface: 335.868  Hydrophilic surface: 143.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01373705
ENAMINE-ZINC03326669