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PUBCHEM-ZINC02388866

 MMsINC code: MMs02886866
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(C(=O)CC[NH2+]C(Cc1ccccc1)C)CC
InChI:   InChI=1/C14H21NO2/c1-3-17-14(16)9-10-15-12(2)11-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.10697  SlogP: 1.13417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908941  Sterimol/B1: 3.37351  Sterimol/B2: 4.20728  Sterimol/B3: 4.51388
  Sterimol/B4: 6.40433  Sterimol/L: 14.1622 
 
 Surface and Volume Properties
  Accessible surface: 523.211  Positive charged surface: 367.45  Negative charged surface: 155.761  Volume: 260.875
  Hydrophobic surface: 429.663  Hydrophilic surface: 93.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02886865
PUBCHEM-ZINC02388866