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BACHEM-ZINC02539231

 MMsINC code: MMs00483532
Type: Neutral
Formula: C25H23NO5
SMILES:   O(Cc1ccccc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C25H23NO5/c27-24(28)23(16-30-14-17-8-2-1-3-9-17)26-25(29)31-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.99902  SlogP: 4.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638231  Sterimol/B1: 3.2434  Sterimol/B2: 3.50531  Sterimol/B3: 5.33783
  Sterimol/B4: 7.85129  Sterimol/L: 19.3474 
 
 Surface and Volume Properties
  Accessible surface: 735.363  Positive charged surface: 427.27  Negative charged surface: 298.174  Volume: 400.25
  Hydrophobic surface: 602.442  Hydrophilic surface: 132.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483533
BACHEM-ZINC02539231