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PUBCHEM-ZINC06534977

 MMsINC code: MMs03786264
Type: Ionized
Formula: C13H20NO2+
SMILES:   Oc1cc(ccc1)C(O)C[NH2+]C1CCCC1
InChI:   InChI=1/C13H19NO2/c15-12-7-3-4-10(8-12)13(16)9-14-11-5-1-2-6-11/h3-4,7-8,11,13-16H,1-2,5-6,9H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.49242  SlogP: 1.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631863  Sterimol/B1: 2.54685  Sterimol/B2: 3.26794  Sterimol/B3: 3.54726
  Sterimol/B4: 5.27277  Sterimol/L: 14.9924 
 
 Surface and Volume Properties
  Accessible surface: 465.969  Positive charged surface: 342.888  Negative charged surface: 123.081  Volume: 234.25
  Hydrophobic surface: 362.629  Hydrophilic surface: 103.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03786263
PUBCHEM-ZINC06534977