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PUBCHEM-ZINC04655693

 MMsINC code: MMs03147779
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C(C([NH2+]CCO)C)c1ccccc1)C
InChI:   InChI=1/C12H19NO2/c1-10(13-8-9-14)12(15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/p+1/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.3683  SlogP: 0.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146251  Sterimol/B1: 2.13439  Sterimol/B2: 2.3211  Sterimol/B3: 5.08512
  Sterimol/B4: 6.21538  Sterimol/L: 13.7428 
 
 Surface and Volume Properties
  Accessible surface: 456.4  Positive charged surface: 355.292  Negative charged surface: 101.108  Volume: 228.875
  Hydrophobic surface: 375.286  Hydrophilic surface: 81.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03147778
PUBCHEM-ZINC04655693