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CHEMBRIDGE-ZINC04344286

 MMsINC code: MMs00768569
Type: Neutral
Formula: C24H25NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C24H25NO5/c1-15-20(23(26)28-3)22(21(16(2)25-15)24(27)29-4)18-10-12-19(13-11-18)30-14-17-8-6-5-7-9-17/h5-13,20-22H,1,14H2,2-4H3/t20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.58615  SlogP: 4.1822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866723  Sterimol/B1: 2.24406  Sterimol/B2: 2.97359  Sterimol/B3: 6.26076
  Sterimol/B4: 9.06742  Sterimol/L: 18.5397 
 
 Surface and Volume Properties
  Accessible surface: 697.049  Positive charged surface: 466.643  Negative charged surface: 230.406  Volume: 396.375
  Hydrophobic surface: 597.342  Hydrophilic surface: 99.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00768570
CHEMBRIDGE-ZINC04344286