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PUBCHEM-ZINC03643230

 MMsINC code: MMs03032141
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1ccc(cc1)CC([NH2+]CC)C
InChI:   InChI=1/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.86726  SlogP: 1.20947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13766  Sterimol/B1: 2.23611  Sterimol/B2: 3.21621  Sterimol/B3: 3.95853
  Sterimol/B4: 7.04376  Sterimol/L: 12.9812 
 
 Surface and Volume Properties
  Accessible surface: 452.781  Positive charged surface: 345.651  Negative charged surface: 107.131  Volume: 222.25
  Hydrophobic surface: 387.689  Hydrophilic surface: 65.092
 
 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:


MMs03032140
PUBCHEM-ZINC03643230