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PUBCHEM-ZINC03155132

 MMsINC code: MMs03002314
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)CC(O)=O
InChI:   InChI=1/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.68021  SlogP: 1.93347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325175  Sterimol/B1: 2.65268  Sterimol/B2: 3.20597  Sterimol/B3: 4.21788
  Sterimol/B4: 4.88397  Sterimol/L: 16.0205 
 
 Surface and Volume Properties
  Accessible surface: 481.466  Positive charged surface: 343.709  Negative charged surface: 131.098  Volume: 244
  Hydrophobic surface: 340.349  Hydrophilic surface: 141.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.