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PUBCHEM-ZINC06506137

 MMsINC code: MMs03775222
Type: Ionized
Formula: C11H19N2O2+
SMILES:   Oc1ccc(cc1)CC([NH3+])CCC(O)N
InChI:   InChI=1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/p+1/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.35069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -0.49802  SlogP: -0.39753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070706  Sterimol/B1: 2.45728  Sterimol/B2: 2.77992  Sterimol/B3: 3.72833
  Sterimol/B4: 4.93715  Sterimol/L: 15.3009 
 
 Surface and Volume Properties
  Accessible surface: 453.211  Positive charged surface: 327.157  Negative charged surface: 126.054  Volume: 219.875
  Hydrophobic surface: 252.947  Hydrophilic surface: 200.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03775221
PUBCHEM-ZINC06506137