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CHEMBRIDGE-ZINC02824037

 MMsINC code: MMs00720377
Type: Neutral
Formula: C18H23NO3
SMILES:   O(c1cc(OCCOCCN(C)C)ccc1)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-19(2)11-12-20-13-14-21-17-9-6-10-18(15-17)22-16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.2585  SlogP: 3.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935223  Sterimol/B1: 3.95168  Sterimol/B2: 4.28636  Sterimol/B3: 4.3468
  Sterimol/B4: 5.54272  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 617.677  Positive charged surface: 460.551  Negative charged surface: 157.126  Volume: 312.5
  Hydrophobic surface: 608.262  Hydrophilic surface: 9.4150000000001
 
 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


MMs00720378
CHEMBRIDGE-ZINC02824037