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CHEMBRIDGE-ZINC02823129

 MMsINC code: MMs00719724
Type: Neutral
Formula: C14H23NO3
SMILES:   O(CCOCCN(C)C)c1cc(OCC)ccc1
InChI:   InChI=1/C14H23NO3/c1-4-17-13-6-5-7-14(12-13)18-11-10-16-9-8-15(2)3/h5-7,12H,4,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.85338  SlogP: 2.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609329  Sterimol/B1: 2.45884  Sterimol/B2: 3.28933  Sterimol/B3: 4.17726
  Sterimol/B4: 6.45023  Sterimol/L: 17.4786 
 
 Surface and Volume Properties
  Accessible surface: 562.308  Positive charged surface: 462.888  Negative charged surface: 99.4194  Volume: 271.625
  Hydrophobic surface: 522.036  Hydrophilic surface: 40.272
 
 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


MMs00719725
CHEMBRIDGE-ZINC02823129