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PUBCHEM-ZINC00206117

 MMsINC code: MMs02639374
Type: Neutral
Formula: C19H27NO4
SMILES:   O(CC)c1ccc(cc1)C(=O)CCN1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C19H27NO4/c1-3-23-17-7-5-15(6-8-17)18(21)11-14-20-12-9-16(10-13-20)19(22)24-4-2/h5-8,16H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -2.89143  SlogP: 2.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229551  Sterimol/B1: 2.68178  Sterimol/B2: 3.11446  Sterimol/B3: 3.40197
  Sterimol/B4: 7.51839  Sterimol/L: 20.3429 
 
 Surface and Volume Properties
  Accessible surface: 655.452  Positive charged surface: 478.919  Negative charged surface: 176.532  Volume: 339.625
  Hydrophobic surface: 535.595  Hydrophilic surface: 119.857
 
 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


MMs02639375
PUBCHEM-ZINC00206117