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NCID-ZINC01683534

 MMsINC code: MMs02317145
Type: Ionized
Formula: C13H18NO2+
SMILES:   O1CC[NH+](CC1)C1c2c(CC1O)cccc2
InChI:   InChI=1/C13H17NO2/c15-12-9-10-3-1-2-4-11(10)13(12)14-5-7-16-8-6-14/h1-4,12-13,15H,5-9H2/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.292 g/mol  logS: -1.50475  SlogP: -0.34473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223321  Sterimol/B1: 3.36672  Sterimol/B2: 3.84052  Sterimol/B3: 3.95882
  Sterimol/B4: 6.00225  Sterimol/L: 11.9436 
 
 Surface and Volume Properties
  Accessible surface: 426.337  Positive charged surface: 327.092  Negative charged surface: 99.2456  Volume: 224.125
  Hydrophobic surface: 364.452  Hydrophilic surface: 61.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02317144
NCID-ZINC01683534