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AURORAFEINCHEMIE-ZINC04088964

MMsINC code: MMs00468349

Type: Ionized
Formula: C26H36NO4+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCc3cc(OC)c(OC)cc3C2)C1=O
InChI:   InChI=1/C26H35NO4/c1-16-6-5-8-26(2)13-24-19(12-21(16)26)20(25(28)31-24)15-27-9-7-17-10-22(29-3)23(30-4)11-18(17)14-27/h10-11,19-21,24H,1,5-9,12-15H2,2-4H3/p+1/t19-,20-,21-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.31417  SlogP: 3.22537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696571  Sterimol/B1: 2.17538  Sterimol/B2: 5.12326  Sterimol/B3: 6.20544
  Sterimol/B4: 6.33959  Sterimol/L: 19.6905 
 
 Surface and Volume Properties
  Accessible surface: 713.078  Positive charged surface: 565.043  Negative charged surface: 148.035  Volume: 433.625
  Hydrophobic surface: 603.762  Hydrophilic surface: 109.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs00468348
AURORAFEINCHEMIE-ZINC04088964