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NCID-ZINC05567285

 MMsINC code: MMs02475997
Type: Neutral
Formula: C27H28N2O6
SMILES:   Oc1c(cc(cc1C)\C(=C\1/C=C(CNCC(O)=O)C(=O)C(=C/1)C)\c1ccccc1)C
NCC(O)=O
InChI:   InChI=1/C27H28N2O6/c1-16-8-19(10-21(26(16)34)12-28-14-23(30)31)25(18-6-4-3-5-7-18)20-9-17(2)27(35)22(11-20)13-29-15-24(32)33/h3-11,28-29,34H,12-15H2,1-2H3,(H,30,31)(H,32,33)/b25-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.529 g/mol  logS: -4.7808  SlogP: 2.89001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947186  Sterimol/B1: 2.41474  Sterimol/B2: 2.92243  Sterimol/B3: 6.39036
  Sterimol/B4: 10.0632  Sterimol/L: 21.4462 
 
 Surface and Volume Properties
  Accessible surface: 810.77  Positive charged surface: 511.487  Negative charged surface: 295.586  Volume: 450.875
  Hydrophobic surface: 509.237  Hydrophilic surface: 301.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.