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CHEMSTAR-ZINC04015591

 MMsINC code: MMs01086969
Type: Neutral
Formula: C26H34N2O7
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)COCc1ccccc1)C(OCC)=O
InChI:   InChI=1/C26H34N2O7/c1-5-34-24(31)21(15-18-11-13-20(29)14-12-18)27-23(30)22(28-25(32)35-26(2,3)4)17-33-16-19-9-7-6-8-10-19/h6-14,21-22,29H,5,15-17H2,1-4H3,(H,27,30)(H,28,32)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.565 g/mol  logS: -5.10747  SlogP: 3.35907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189403  Sterimol/B1: 2.88985  Sterimol/B2: 6.14741  Sterimol/B3: 7.38851
  Sterimol/B4: 8.29536  Sterimol/L: 19.1778 
 
 Surface and Volume Properties
  Accessible surface: 829.896  Positive charged surface: 548.875  Negative charged surface: 281.022  Volume: 472.625
  Hydrophobic surface: 615.205  Hydrophilic surface: 214.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.