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PUBCHEM-ZINC06247844

 MMsINC code: MMs03637523
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCC(CC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C20H24N2O4/c1-25-15-6-7-18(26-2)16(13-15)19(17-5-3-4-10-21-17)22-11-8-14(9-12-22)20(23)24/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.32447  SlogP: 3.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216454  Sterimol/B1: 2.262  Sterimol/B2: 3.01738  Sterimol/B3: 6.09382
  Sterimol/B4: 10.8383  Sterimol/L: 14.2283 
 
 Surface and Volume Properties
  Accessible surface: 605.994  Positive charged surface: 459.606  Negative charged surface: 146.389  Volume: 344.875
  Hydrophobic surface: 501.867  Hydrophilic surface: 104.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.