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NCID-ZINC04918059

 MMsINC code: MMs02416109
Type: Neutral
Formula: C25H25NO9
SMILES:   O(C(=O)c1ccccc1)C1C(OC(=O)c2ccccc2)C(OC(=O)C)N(C(=O)C)C1COC(
=O)C
InChI:   InChI=1/C25H25NO9/c1-15(27)26-20(14-32-16(2)28)21(34-24(30)18-10-6-4-7-11-18)22(23(26)33-17(3)29)35-25(31)19-12-8-5-9-13-19/h4-13,20-23H,14H2,1-3H3/t20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.473 g/mol  logS: -4.87725  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321121  Sterimol/B1: 3.37361  Sterimol/B2: 5.51821  Sterimol/B3: 7.57697
  Sterimol/B4: 8.66847  Sterimol/L: 17.6879 
 
 Surface and Volume Properties
  Accessible surface: 762.942  Positive charged surface: 424.138  Negative charged surface: 338.803  Volume: 440
  Hydrophobic surface: 624.309  Hydrophilic surface: 138.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.