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PUBCHEM-ZINC02008556

 MMsINC code: MMs02847769
Type: Ionized
Formula: C14H17N2O2+
SMILES:   O(CC(O)CC(=[NH2+])N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H16N2O2/c15-14(16)8-11(17)9-18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17H,8-9H2,(H3,15,16)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -3.44745  SlogP: 0.0859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258715  Sterimol/B1: 2.34719  Sterimol/B2: 3.06439  Sterimol/B3: 3.12768
  Sterimol/B4: 6.99216  Sterimol/L: 15.3421 
 
 Surface and Volume Properties
  Accessible surface: 484.616  Positive charged surface: 324.004  Negative charged surface: 150.348  Volume: 241.875
  Hydrophobic surface: 339.808  Hydrophilic surface: 144.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02847768
PUBCHEM-ZINC02008556