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NCID-ZINC04896805

 MMsINC code: MMs02413845
Type: Neutral
Formula: C28H37N3O6
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(c1[nH]c(C)c(C(OCC)=O)c1C)c1[nH]c(C)
c(C(OCC)=O)c1C)CC
InChI:   InChI=1/C28H37N3O6/c1-10-35-26(32)19-13(4)23(29-16(19)7)22(24-14(5)20(17(8)30-24)27(33)36-11-2)25-15(6)21(18(9)31-25)28(34)37-12-3/h22,29-31H,10-12H2,1-9H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.619 g/mol  logS: -4.16709  SlogP: 5.23172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236155  Sterimol/B1: 2.81454  Sterimol/B2: 3.35104  Sterimol/B3: 5.85817
  Sterimol/B4: 14.44  Sterimol/L: 18.7408 
 
 Surface and Volume Properties
  Accessible surface: 911.323  Positive charged surface: 573.049  Negative charged surface: 338.274  Volume: 509.125
  Hydrophobic surface: 706.552  Hydrophilic surface: 204.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.