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FDA-ZINC02522648

 MMsINC code: MMs01725818
Type: Ionized
Formula: C14H20NO2+
SMILES:   O(C(=O)C(C1[NH2+]CCCC1)c1ccccc1)C
InChI:   InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -2.19934  SlogP: 1.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165302  Sterimol/B1: 2.1616  Sterimol/B2: 3.71372  Sterimol/B3: 3.91113
  Sterimol/B4: 9.01396  Sterimol/L: 12.5063 
 
 Surface and Volume Properties
  Accessible surface: 472.074  Positive charged surface: 360.412  Negative charged surface: 111.662  Volume: 246.75
  Hydrophobic surface: 417.312  Hydrophilic surface: 54.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725817
FDA-ZINC02522648