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SIAL-ZINC04556915

 MMsINC code: MMs03922830
Type: Ionized
Formula: C21H33N4O8-
SMILES:   O(C(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)[O-]
)C)C)C
InChI:   InChI=1/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)/p-1/t12-,13-,14+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.515 g/mol  logS: -2.54068  SlogP: -2.1693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381111  Sterimol/B1: 2.38123  Sterimol/B2: 3.9165  Sterimol/B3: 6.10749
  Sterimol/B4: 7.50426  Sterimol/L: 23.3027 
 
 Surface and Volume Properties
  Accessible surface: 805.396  Positive charged surface: 542.079  Negative charged surface: 263.316  Volume: 442.875
  Hydrophobic surface: 495.824  Hydrophilic surface: 309.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03922829
SIAL-ZINC04556915