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NCID-ZINC05923856

 MMsINC code: MMs02511689
Type: Neutral
Formula: C24H29BrN2O7
SMILES:   Brc1cc(ccc1O)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(O)cc1)C(OC)=O
InChI:   InChI=1/C24H29BrN2O7/c1-24(2,3)34-23(32)27-18(12-14-5-8-16(28)9-6-14)21(30)26-19(22(31)33-4)13-15-7-10-20(29)17(25)11-15/h5-11,18-19,28-29H,12-13H2,1-4H3,(H,26,30)(H,27,32)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.407 g/mol  logS: -5.42753  SlogP: 3.19654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287838  Sterimol/B1: 3.72216  Sterimol/B2: 5.9872  Sterimol/B3: 6.33214
  Sterimol/B4: 9.38942  Sterimol/L: 15.3547 
 
 Surface and Volume Properties
  Accessible surface: 802.731  Positive charged surface: 480.401  Negative charged surface: 322.329  Volume: 463.25
  Hydrophobic surface: 579.249  Hydrophilic surface: 223.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.