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PUBCHEM-ZINC06031457

 MMsINC code: MMs03504020
Type: Ionized
Formula: C21H30NO8+
SMILES:   O1C2(CC(C)C(OC(=O)C)(C)C(OCC3=CC[NH+](CCC(OC2=O)C3=O)C)=O)C1
C
InChI:   InChI=1/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/p+1/b15-6-/t12-,13-,16-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=76.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.47 g/mol  logS: -3.59333  SlogP: -0.6256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280897  Sterimol/B1: 2.22369  Sterimol/B2: 5.65621  Sterimol/B3: 5.75953
  Sterimol/B4: 7.5874  Sterimol/L: 13.8641 
 
 Surface and Volume Properties
  Accessible surface: 590.089  Positive charged surface: 421.57  Negative charged surface: 168.519  Volume: 399.875
  Hydrophobic surface: 430.184  Hydrophilic surface: 159.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs03504019
PUBCHEM-ZINC06031457