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CHEMSTAR-ZINC04178452

 MMsINC code: MMs01110198
Type: Neutral
Formula: C33H31NO5
SMILES:   O=C1N(C(C(C)C)C(OCC(=O)c2cc(ccc2C)C)=O)C(=O)C2C1C1c3c(C2c2c1
cccc2)cccc3
InChI:   InChI=1/C33H31NO5/c1-17(2)30(33(38)39-16-25(35)24-15-18(3)13-14-19(24)4)34-31(36)28-26-20-9-5-6-10-21(20)27(29(28)32(34)37)23-12-8-7-11-22(23)26/h5-15,17,26-30H,16H2,1-4H3/t26-,27+,28-,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.613 g/mol  logS: -7.5449  SlogP: 4.94614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488945  Sterimol/B1: 1.969  Sterimol/B2: 4.0553  Sterimol/B3: 4.80529
  Sterimol/B4: 9.23578  Sterimol/L: 20.9245 
 
 Surface and Volume Properties
  Accessible surface: 772.698  Positive charged surface: 479.857  Negative charged surface: 292.84  Volume: 498
  Hydrophobic surface: 665.278  Hydrophilic surface: 107.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.