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NCID-ZINC01644083

 MMsINC code: MMs02285311
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C)c1ccc(cc1)C(O)C1[NH2+]CCCC1
InChI:   InChI=1/C13H19NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h5-8,12-15H,2-4,9H2,1H3/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.70298  SlogP: 0.94  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117054  Sterimol/B1: 2.82714  Sterimol/B2: 3.24257  Sterimol/B3: 4.55977
  Sterimol/B4: 5.41107  Sterimol/L: 14.4732 
 
 Surface and Volume Properties
  Accessible surface: 462.773  Positive charged surface: 367.211  Negative charged surface: 95.562  Volume: 235.125
  Hydrophobic surface: 387.167  Hydrophilic surface: 75.606
 
 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:


MMs02285310
NCID-ZINC01644083