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PUBCHEM-ZINC03639141

 MMsINC code: MMs03030697
Type: Neutral
Formula: C14H21NO3
SMILES:   O1c2c(OCC1)cccc2OCCN(CC)CC
InChI:   InChI=1/C14H21NO3/c1-3-15(4-2)8-9-16-12-6-5-7-13-14(12)18-11-10-17-13/h5-7H,3-4,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.102 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: 0.0723385  Sterimol/B1: 2.76776  Sterimol/B2: 4.02162  Sterimol/B3: 4.13331
  Sterimol/B4: 5.91861  Sterimol/L: 13.4882 
 
 Surface and Volume Properties
  Accessible surface: 508.883  Positive charged surface: 397.027  Negative charged surface: 111.856  Volume: 255.125
  Hydrophobic surface: 446.623  Hydrophilic surface: 62.26
 
 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


MMs03030698
PUBCHEM-ZINC03639141