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NCID-ZINC01683535

 MMsINC code: MMs02317146
Type: Neutral
Formula: C13H17NO2
SMILES:   O1CCN(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/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.52914  SlogP: 1.07237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155132  Sterimol/B1: 2.84859  Sterimol/B2: 3.2866  Sterimol/B3: 3.71363
  Sterimol/B4: 6.21966  Sterimol/L: 12.0594 
 
 Surface and Volume Properties
  Accessible surface: 424.584  Positive charged surface: 315.243  Negative charged surface: 109.341  Volume: 219
  Hydrophobic surface: 362.287  Hydrophilic surface: 62.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02317147
NCID-ZINC01683535