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CHEMBRIDGE-ZINC04912990

 MMsINC code: MMs00810833
Type: Neutral
Formula: C12H19NO3
SMILES:   O(CCN(C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C12H19NO3/c1-13(2)8-9-16-12-10(14-3)6-5-7-11(12)15-4/h5-7H,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.43391  SlogP: 1.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626996  Sterimol/B1: 2.29295  Sterimol/B2: 3.66885  Sterimol/B3: 4.89269
  Sterimol/B4: 6.2694  Sterimol/L: 12.4594 
 
 Surface and Volume Properties
  Accessible surface: 472.553  Positive charged surface: 414.749  Negative charged surface: 57.8037  Volume: 235
  Hydrophobic surface: 458.714  Hydrophilic surface: 13.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00810834
CHEMBRIDGE-ZINC04912990