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CHEMDIV-ZINC04729142

 MMsINC code: MMs00944511
Type: Neutral
Formula: C21H25NO6
SMILES:   OC1(CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H25NO6/c1-4-27-19(24)17-15(23)10-21(3,26)18(20(25)28-5-2)16(17)13-11-22-14-9-7-6-8-12(13)14/h6-9,11,16-18,22,26H,4-5,10H2,1-3H3/t16-,17+,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -3.05487  SlogP: 2.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148195  Sterimol/B1: 4.04768  Sterimol/B2: 4.45884  Sterimol/B3: 4.58882
  Sterimol/B4: 8.7276  Sterimol/L: 16.9057 
 
 Surface and Volume Properties
  Accessible surface: 638.224  Positive charged surface: 436.003  Negative charged surface: 201.939  Volume: 365.125
  Hydrophobic surface: 452.662  Hydrophilic surface: 185.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.