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CHEMBRIDGE-ZINC02822771

 MMsINC code: MMs00719465
Type: Neutral
Formula: C13H21NO3
SMILES:   O(CCCN(C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C13H21NO3/c1-14(2)9-6-10-17-13-11(15-3)7-5-8-12(13)16-4/h5,7-8H,6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.63568  SlogP: 2.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496986  Sterimol/B1: 2.18947  Sterimol/B2: 3.91117  Sterimol/B3: 5.0772
  Sterimol/B4: 6.75124  Sterimol/L: 14.7064 
 
 Surface and Volume Properties
  Accessible surface: 514.689  Positive charged surface: 445.851  Negative charged surface: 68.8378  Volume: 252.625
  Hydrophobic surface: 496.22  Hydrophilic surface: 18.469
 
 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


MMs00719466
CHEMBRIDGE-ZINC02822771