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PUBCHEM-ZINC06225577

 MMsINC code: MMs03620595
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C21H26N2O4/c1-4-14-7-9-17(22-13-14)20(23-11-5-6-18(23)21(24)25)16-12-15(26-2)8-10-19(16)27-3/h7-10,12-13,18,20H,4-6,11H2,1-3H3,(H,24,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.24368  SlogP: 3.39507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327324  Sterimol/B1: 3.46877  Sterimol/B2: 4.41999  Sterimol/B3: 6.71866
  Sterimol/B4: 8.64833  Sterimol/L: 13.9816 
 
 Surface and Volume Properties
  Accessible surface: 615.718  Positive charged surface: 476.767  Negative charged surface: 138.951  Volume: 360.625
  Hydrophobic surface: 527.238  Hydrophilic surface: 88.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.