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ACROSORGANICS-ZINC04262338

 MMsINC code: MMs00017437
Type: Neutral
Formula: C25H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1(CCc2c1cccc2)C(O)=O
InChI:   InChI=1/C25H21NO4/c27-23(28)25(14-13-16-7-1-6-12-22(16)25)26-24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21H,13-15H2,(H,26,29)(H,27,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.24202  SlogP: 4.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137648  Sterimol/B1: 2.48639  Sterimol/B2: 5.14815  Sterimol/B3: 6.38164
  Sterimol/B4: 7.08419  Sterimol/L: 15.9704 
 
 Surface and Volume Properties
  Accessible surface: 666.758  Positive charged surface: 384.241  Negative charged surface: 272.275  Volume: 379
  Hydrophobic surface: 564.978  Hydrophilic surface: 101.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00017438
ACROSORGANICS-ZINC04262338