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CHEMBRIDGE-ZINC04997212

 MMsINC code: MMs00824320
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCCNCCO)c1ccc(cc1)CC
InChI:   InChI=1/C13H21NO2/c1-2-12-4-6-13(7-5-12)16-11-3-8-14-9-10-15/h4-7,14-15H,2-3,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.19057  SlogP: 1.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237889  Sterimol/B1: 2.14618  Sterimol/B2: 2.70398  Sterimol/B3: 3.51909
  Sterimol/B4: 4.98437  Sterimol/L: 18.1024 
 
 Surface and Volume Properties
  Accessible surface: 518.077  Positive charged surface: 392.685  Negative charged surface: 125.392  Volume: 245.375
  Hydrophobic surface: 419.287  Hydrophilic surface: 98.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00824321
CHEMBRIDGE-ZINC04997212