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ACDBLOCKS-ZINC03678293

 MMsINC code: MMs00001347
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C(=O)CC([NH3+])c1ccc(cc1)CC)CC
InChI:   InChI=1/C13H19NO2/c1-3-10-5-7-11(8-6-10)12(14)9-13(15)16-4-2/h5-8,12H,3-4,9,14H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.25586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.63185  SlogP: 1.58067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663615  Sterimol/B1: 2.1421  Sterimol/B2: 3.67078  Sterimol/B3: 3.71946
  Sterimol/B4: 6.13093  Sterimol/L: 16.3842 
 
 Surface and Volume Properties
  Accessible surface: 495.276  Positive charged surface: 361.45  Negative charged surface: 133.827  Volume: 239.625
  Hydrophobic surface: 366.453  Hydrophilic surface: 128.823
 
 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:


MMs00001346
ACDBLOCKS-ZINC03678293