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CHEMBLOCK-ZINC01423594

MMsINC code: MMs00519776

Type: Neutral
Formula: C20H25NO4
SMILES:   o1nc2c(c1Cc1cc(OCC)c(OCC)cc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C20H25NO4/c1-5-23-16-8-7-13(9-17(16)24-6-2)10-18-19-14(21-25-18)11-20(3,4)12-15(19)22/h7-9H,5-6,10-12H2,1-4H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -4.49809  SlogP: 4.21784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141682  Sterimol/B1: 2.38361  Sterimol/B2: 4.83133  Sterimol/B3: 6.16976
  Sterimol/B4: 6.5029  Sterimol/L: 16.3616 
 
 Surface and Volume Properties
  Accessible surface: 610.145  Positive charged surface: 417.722  Negative charged surface: 192.423  Volume: 340
  Hydrophobic surface: 474.242  Hydrophilic surface: 135.903
 
 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: no related molecules available.