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PUBCHEM-ZINC05575152

 MMsINC code: MMs03311369
Type: Ionized
Formula: C13H20NO2+
SMILES:   OC1(C[NH+](C)C(CC1O)c1ccccc1)C
InChI:   InChI=1/C13H19NO2/c1-13(16)9-14(2)11(8-12(13)15)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/p+1/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.50468  SlogP: -0.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158241  Sterimol/B1: 3.51302  Sterimol/B2: 3.90409  Sterimol/B3: 4.27187
  Sterimol/B4: 4.45901  Sterimol/L: 13.1857 
 
 Surface and Volume Properties
  Accessible surface: 436.717  Positive charged surface: 317.083  Negative charged surface: 119.634  Volume: 234.625
  Hydrophobic surface: 325.158  Hydrophilic surface: 111.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03311368
PUBCHEM-ZINC05575152