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ASINEX-ZINC04685525

 MMsINC code: MMs00359787
Type: Neutral
Formula: C13H21NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1CNC(C)C
InChI:   InChI=1/C13H21NO3/c1-9(2)14-8-10-6-12(16-4)13(17-5)7-11(10)15-3/h6-7,9,14H,8H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.93094  SlogP: 2.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074145  Sterimol/B1: 2.29445  Sterimol/B2: 4.33577  Sterimol/B3: 5.3184
  Sterimol/B4: 6.37944  Sterimol/L: 14.1243 
 
 Surface and Volume Properties
  Accessible surface: 501.463  Positive charged surface: 424.437  Negative charged surface: 77.0258  Volume: 251.5
  Hydrophobic surface: 425.06  Hydrophilic surface: 76.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00359788
ASINEX-ZINC04685525