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PUBCHEM-ZINC06235661

 MMsINC code: MMs03628889
Type: Ionized
Formula: C14H17N2O3-
SMILES:   O=C([O-])C1[NH2+]C(C2Nc3c(C2C1)cccc3)(C[O-])C
InChI:   InChI=1/C14H17N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-16H,6-7H2,1H3,(H,18,19)/q-1/t9-,11+,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -1.78541  SlogP: -1.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218148  Sterimol/B1: 2.1428  Sterimol/B2: 3.83107  Sterimol/B3: 5.92317
  Sterimol/B4: 6.29241  Sterimol/L: 12.3448 
 
 Surface and Volume Properties
  Accessible surface: 449.638  Positive charged surface: 253.736  Negative charged surface: 195.902  Volume: 246
  Hydrophobic surface: 282.518  Hydrophilic surface: 167.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03628888
PUBCHEM-ZINC06235661