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PUBCHEM-ZINC06308524

 MMsINC code: MMs03669227
Type: Ionized
Formula: C22H27N2O6-
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CC(=O)[O-])\C1C(=O)CC(CC1=O)(
C)C
InChI:   InChI=1/C22H28N2O6/c1-21(2)7-14(25)19(15(26)8-21)12(23-11-18(28)29)5-6-13-20-16(27)9-22(3,4)10-17(20)30-24-13/h19H,5-11H2,1-4H3,(H,28,29)/p-1/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -4.10341  SlogP: 1.52754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758603  Sterimol/B1: 3.45388  Sterimol/B2: 3.54325  Sterimol/B3: 4.73739
  Sterimol/B4: 8.12674  Sterimol/L: 16.3063 
 
 Surface and Volume Properties
  Accessible surface: 652.2  Positive charged surface: 385.025  Negative charged surface: 267.175  Volume: 392.875
  Hydrophobic surface: 405.402  Hydrophilic surface: 246.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03669224
PUBCHEM-ZINC06308524