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NCID-ZINC05567135

 MMsINC code: MMs02475909
Type: Ionized
Formula: C21H30NO8+
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)\C=C(\C(=O)CC[NH+](C)C)/C(=O
)C
InChI:   InChI=1/C21H29NO8/c1-12(24)15(16(25)8-9-22(2)3)10-13-4-6-14(7-5-13)29-21-20(28)19(27)18(26)17(11-23)30-21/h4-7,10,17-21,23,26-28H,8-9,11H2,1-3H3/p+1/b15-10-/t17-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.47 g/mol  logS: -1.71176  SlogP: -2.0586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745758  Sterimol/B1: 2.39149  Sterimol/B2: 3.40244  Sterimol/B3: 4.83839
  Sterimol/B4: 8.95255  Sterimol/L: 16.695 
 
 Surface and Volume Properties
  Accessible surface: 705.49  Positive charged surface: 511.776  Negative charged surface: 193.715  Volume: 402.25
  Hydrophobic surface: 439.803  Hydrophilic surface: 265.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02475908
NCID-ZINC05567135