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PUBCHEM-ZINC05760508

 MMsINC code: MMs03373919
Type: Neutral
Formula: C25H25NO5
SMILES:   O(C(=O)c1ccccc1)c1cc(ccc1OC(=O)c1ccccc1)C(O)CNC(C)C
InChI:   InChI=1/C25H25NO5/c1-17(2)26-16-21(27)20-13-14-22(30-24(28)18-9-5-3-6-10-18)23(15-20)31-25(29)19-11-7-4-8-12-19/h3-15,17,21,26-27H,16H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -5.80538  SlogP: 4.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968819  Sterimol/B1: 3.91988  Sterimol/B2: 4.81357  Sterimol/B3: 5.30126
  Sterimol/B4: 6.71152  Sterimol/L: 18.6492 
 
 Surface and Volume Properties
  Accessible surface: 747.985  Positive charged surface: 435.161  Negative charged surface: 312.824  Volume: 410
  Hydrophobic surface: 607.611  Hydrophilic surface: 140.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03373920
PUBCHEM-ZINC05760508