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AURORAFEINCHEMIE-ZINC05323472

 MMsINC code: MMs00473790
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(O)=O)c1ccccc1)cccc2
InChI:   InChI=1/C23H26N2O5/c1-23(2,3)30-22(29)25-14-17-12-8-7-11-16(17)13-18(25)20(26)24-19(21(27)28)15-9-5-4-6-10-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.60365  SlogP: 3.65237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105731  Sterimol/B1: 2.04324  Sterimol/B2: 3.24081  Sterimol/B3: 5.69758
  Sterimol/B4: 10.1445  Sterimol/L: 16.4625 
 
 Surface and Volume Properties
  Accessible surface: 681.172  Positive charged surface: 428.927  Negative charged surface: 252.245  Volume: 392.5
  Hydrophobic surface: 538.299  Hydrophilic surface: 142.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00473791
AURORAFEINCHEMIE-ZINC05323472