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NCID-ZINC05810296

 MMsINC code: MMs02499951
Type: Neutral
Formula: C29H29NO7S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1ccc(OC(=O)C)cc1)CCc1c2c(OC)c(
OC)c(OC)c1
InChI:   InChI=1/C29H29NO7S/c1-16(31)37-19-9-6-17(7-10-19)29(33)30-22-12-8-18-14-24(34-2)27(35-3)28(36-4)26(18)20-11-13-25(38-5)23(32)15-21(20)22/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,30,33)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.617 g/mol  logS: -7.26347  SlogP: 4.52187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155523  Sterimol/B1: 4.7697  Sterimol/B2: 5.47455  Sterimol/B3: 5.51283
  Sterimol/B4: 10.2345  Sterimol/L: 18.7333 
 
 Surface and Volume Properties
  Accessible surface: 807.358  Positive charged surface: 523.158  Negative charged surface: 284.2  Volume: 490.375
  Hydrophobic surface: 644.226  Hydrophilic surface: 163.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.