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ACROSORGANICS-ZINC02569685

 MMsINC code: MMs00014600
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C(C)(C)C)C(=O)CC([NH3+])c1ccccc1
InChI:   InChI=1/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.29713  SlogP: 1.7969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11375  Sterimol/B1: 2.21108  Sterimol/B2: 3.78538  Sterimol/B3: 3.9535
  Sterimol/B4: 4.89595  Sterimol/L: 14.6193 
 
 Surface and Volume Properties
  Accessible surface: 485.314  Positive charged surface: 336.465  Negative charged surface: 148.849  Volume: 239.25
  Hydrophobic surface: 370.908  Hydrophilic surface: 114.406
 
 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:


MMs00014599
ACROSORGANICS-ZINC02569685