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AURORAFEINCHEMIE-ZINC04083224

 MMsINC code: MMs00467446
Type: Ionized
Formula: C26H42NO4+
SMILES:   O1CC[NH+](CC1)CCC(OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)=O
InChI:   InChI=1/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3/p+1/t18-,19-,20-,21-,22-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.625 g/mol  logS: -5.20422  SlogP: 2.8152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420172  Sterimol/B1: 2.09371  Sterimol/B2: 3.57825  Sterimol/B3: 5.23341
  Sterimol/B4: 5.40906  Sterimol/L: 22.3104 
 
 Surface and Volume Properties
  Accessible surface: 724.348  Positive charged surface: 580.086  Negative charged surface: 144.261  Volume: 448.25
  Hydrophobic surface: 591.606  Hydrophilic surface: 132.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs00467445
AURORAFEINCHEMIE-ZINC04083224