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AURORAFEINCHEMIE-ZINC04073370

 MMsINC code: MMs00466352
Type: Ionized
Formula: C24H34NO5+
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH+](CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO5/c1-23-8-3-9-24(14-29-24)21(23)10-17-18(22(28)30-20(17)11-23)12-25(2)13-19(27)15-4-6-16(26)7-5-15/h4-7,17-21,26-27H,3,8-14H2,1-2H3/p+1/t17-,18-,19+,20-,21-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.538 g/mol  logS: -3.63661  SlogP: 1.5628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458982  Sterimol/B1: 2.26085  Sterimol/B2: 3.74498  Sterimol/B3: 5.15764
  Sterimol/B4: 5.72301  Sterimol/L: 19.9595 
 
 Surface and Volume Properties
  Accessible surface: 682.931  Positive charged surface: 486.915  Negative charged surface: 196.016  Volume: 413.125
  Hydrophobic surface: 506.179  Hydrophilic surface: 176.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00466351
AURORAFEINCHEMIE-ZINC04073370