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SIAL-ZINC04569009

 MMsINC code: MMs03923802
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC1N2C(CCC1)c1[nH]c3c(c1CC2C(O)=O)cccc3
InChI:   InChI=1/C16H18N2O3/c19-14-7-3-6-12-15-10(8-13(16(20)21)18(12)14)9-4-1-2-5-11(9)17-15/h1-2,4-5,12-14,17,19H,3,6-8H2,(H,20,21)/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.3112  SlogP: 2.11807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654775  Sterimol/B1: 3.03036  Sterimol/B2: 3.47922  Sterimol/B3: 4.54867
  Sterimol/B4: 5.3849  Sterimol/L: 13.7295 
 
 Surface and Volume Properties
  Accessible surface: 481.997  Positive charged surface: 316.241  Negative charged surface: 159.848  Volume: 265
  Hydrophobic surface: 346.136  Hydrophilic surface: 135.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03923803
SIAL-ZINC04569009