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PUBCHEM-ZINC03639138

 MMsINC code: MMs03030693
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCOc2c1cc(OCCN(CC)CC)cc2
InChI:   InChI=1/C14H21NO3/c1-3-15(4-2)7-8-16-12-5-6-13-14(11-12)18-10-9-17-13/h5-6,11H,3-4,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.23717  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558849  Sterimol/B1: 2.6474  Sterimol/B2: 2.8962  Sterimol/B3: 4.31833
  Sterimol/B4: 5.68533  Sterimol/L: 15.3128 
 
 Surface and Volume Properties
  Accessible surface: 505.038  Positive charged surface: 389.902  Negative charged surface: 115.136  Volume: 257.875
  Hydrophobic surface: 437.978  Hydrophilic surface: 67.06
 
 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


MMs03030694
PUBCHEM-ZINC03639138