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BACHEM-ZINC02539231

 MMsINC code: MMs00483533
Type: Ionized
Formula: C25H22NO5-
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)/p-1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=83.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.453 g/mol  logS: -6.25947  SlogP: 3.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991235  Sterimol/B1: 2.55884  Sterimol/B2: 3.66961  Sterimol/B3: 6.37947
  Sterimol/B4: 8.49889  Sterimol/L: 16.7934 
 
 Surface and Volume Properties
  Accessible surface: 729.683  Positive charged surface: 393.465  Negative charged surface: 325.967  Volume: 401.875
  Hydrophobic surface: 602.971  Hydrophilic surface: 126.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00483532
BACHEM-ZINC02539231