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NCID-ZINC05724066

 MMsINC code: MMs02490849
Type: Tautomer
Formula: C30H25NO7
SMILES:   OC=1C(CC2C(=O)c3c(cccc3)C2=O)C(=O)CC(C)(C)C=1C(=O)C(=O)Nc1c2
cc(O)ccc2ccc1
InChI:   InChI=1/C30H25NO7/c1-30(2)14-23(33)20(13-21-25(34)17-7-3-4-8-18(17)26(21)35)27(36)24(30)28(37)29(38)31-22-9-5-6-15-10-11-16(32)12-19(15)22/h3-12,20-21,32,36H,13-14H2,1-2H3,(H,31,38)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.53 g/mol  logS: -7.16594  SlogP: 4.5658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114995  Sterimol/B1: 2.74122  Sterimol/B2: 4.73427  Sterimol/B3: 5.24496
  Sterimol/B4: 9.54174  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 768.761  Positive charged surface: 406.024  Negative charged surface: 352.888  Volume: 460.875
  Hydrophobic surface: 517.518  Hydrophilic surface: 251.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02490847
NCID-ZINC05724066