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CHEMBRIDGE-ZINC04906815

 MMsINC code: MMs00810495
Type: Neutral
Formula: C13H21NO2
SMILES:   O(C(C)C)c1ccccc1OCCN(C)C
InChI:   InChI=1/C13H21NO2/c1-11(2)16-13-8-6-5-7-12(13)15-10-9-14(3)4/h5-8,11H,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.03795  SlogP: 2.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902668  Sterimol/B1: 2.05667  Sterimol/B2: 2.90685  Sterimol/B3: 4.05245
  Sterimol/B4: 8.66409  Sterimol/L: 12.9746 
 
 Surface and Volume Properties
  Accessible surface: 501.478  Positive charged surface: 392.242  Negative charged surface: 109.236  Volume: 244
  Hydrophobic surface: 451.291  Hydrophilic surface: 50.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00810496
CHEMBRIDGE-ZINC04906815