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PUBCHEM-ZINC06303445

 MMsINC code: MMs03668302
Type: Ionized
Formula: C22H27N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/CCCCCC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H28N2O6/c25-16-6-4-7-17(26)21(16)14(23-13-3-1-2-10-20(28)29)11-12-15-22-18(27)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/p-1/b23-14+

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Potential Energy
Epot(MMFF94)=22.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -2.52976  SlogP: 1.81574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800016  Sterimol/B1: 3.81262  Sterimol/B2: 3.96076  Sterimol/B3: 4.01873
  Sterimol/B4: 9.71396  Sterimol/L: 18.2894 
 
 Surface and Volume Properties
  Accessible surface: 703.13  Positive charged surface: 451.55  Negative charged surface: 251.58  Volume: 389.25
  Hydrophobic surface: 492.033  Hydrophilic surface: 211.097
 
 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:


MMs03668300
PUBCHEM-ZINC06303445