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IBS-ZINC04000489

 MMsINC code: MMs01874026
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])C1C2N(CCC2)c2c(C1)cccc2
InChI:   InChI=1/C13H15NO2/c15-13(16)10-8-9-4-1-2-5-11(9)14-7-3-6-12(10)14/h1-2,4-5,10,12H,3,6-8H2,(H,15,16)/p-1/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.06131  SlogP: 0.57757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771752  Sterimol/B1: 2.90479  Sterimol/B2: 2.93081  Sterimol/B3: 4.41687
  Sterimol/B4: 5.45638  Sterimol/L: 11.3249 
 
 Surface and Volume Properties
  Accessible surface: 404.012  Positive charged surface: 255.093  Negative charged surface: 148.918  Volume: 212.875
  Hydrophobic surface: 322.373  Hydrophilic surface: 81.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs01874025
IBS-ZINC04000489