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ACDBLOCKS-ZINC03734439

 MMsINC code: MMs00001556
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C)c1cc(cc(OC)c1)C1[NH2+]CCCC1
InChI:   InChI=1/C13H19NO2/c1-15-11-7-10(8-12(9-11)16-2)13-5-3-4-6-14-13/h7-9,13-14H,3-6H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.9559  SlogP: 1.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894081  Sterimol/B1: 2.49995  Sterimol/B2: 3.63556  Sterimol/B3: 3.81748
  Sterimol/B4: 7.60911  Sterimol/L: 13.2121 
 
 Surface and Volume Properties
  Accessible surface: 471.074  Positive charged surface: 402.25  Negative charged surface: 68.8246  Volume: 236.875
  Hydrophobic surface: 418.875  Hydrophilic surface: 52.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00001555
ACDBLOCKS-ZINC03734439