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NCID-ZINC04214222

 MMsINC code: MMs02383129
Type: Neutral
Formula: C13H19NO2
SMILES:   O1c2c(OCC1CN(CC)CC)cccc2
InChI:   InChI=1/C13H19NO2/c1-3-14(4-2)9-11-10-15-12-7-5-6-8-13(12)16-11/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.18679  SlogP: 2.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188145  Sterimol/B1: 2.53506  Sterimol/B2: 2.85749  Sterimol/B3: 5.89164
  Sterimol/B4: 6.13955  Sterimol/L: 12.8725 
 
 Surface and Volume Properties
  Accessible surface: 465.242  Positive charged surface: 335.256  Negative charged surface: 129.987  Volume: 233.375
  Hydrophobic surface: 408.607  Hydrophilic surface: 56.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02383130
NCID-ZINC04214222