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CHEMSTAR-ZINC04064791

 MMsINC code: MMs01092978
Type: Neutral
Formula: C27H19NO5
SMILES:   O1C2(C3C(C1c1ccccc1)C(=O)N(c1ccccc1C)C3=O)C(=O)c1c(cccc1)C2=
O
InChI:   InChI=1/C27H19NO5/c1-15-9-5-8-14-19(15)28-25(31)20-21(26(28)32)27(33-22(20)16-10-3-2-4-11-16)23(29)17-12-6-7-13-18(17)24(27)30/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.451 g/mol  logS: -6.30294  SlogP: 3.78562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20081  Sterimol/B1: 2.73886  Sterimol/B2: 5.71417  Sterimol/B3: 6.72683
  Sterimol/B4: 8.65844  Sterimol/L: 14.7596 
 
 Surface and Volume Properties
  Accessible surface: 666.259  Positive charged surface: 325.477  Negative charged surface: 340.782  Volume: 397.375
  Hydrophobic surface: 550.427  Hydrophilic surface: 115.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.