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PUBCHEM-ZINC06910030

 MMsINC code: MMs03900082
Type: Neutral
Formula: C20H27N3O6
SMILES:   O(C)c1cc2cc(n(c2cc1OC)C)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H27N3O6/c1-10(2)17(19(25)21-11(3)20(26)27)22-18(24)14-7-12-8-15(28-5)16(29-6)9-13(12)23(14)4/h7-11,17H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/t11-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -3.19497  SlogP: 1.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757028  Sterimol/B1: 2.50739  Sterimol/B2: 3.00514  Sterimol/B3: 6.2465
  Sterimol/B4: 8.31891  Sterimol/L: 19.7734 
 
 Surface and Volume Properties
  Accessible surface: 685.241  Positive charged surface: 489.89  Negative charged surface: 189.569  Volume: 383.75
  Hydrophobic surface: 463.165  Hydrophilic surface: 222.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03900083
PUBCHEM-ZINC06910030