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ACROSORGANICS-ZINC04218138

 MMsINC code: MMs00016745
Type: Neutral
Formula: C28H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc2c(cc1)cccc2)C(O)=O
InChI:   InChI=1/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -7.79573  SlogP: 5.37417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765615  Sterimol/B1: 2.5054  Sterimol/B2: 3.5674  Sterimol/B3: 4.1465
  Sterimol/B4: 11.5074  Sterimol/L: 16.1371 
 
 Surface and Volume Properties
  Accessible surface: 703.22  Positive charged surface: 373.692  Negative charged surface: 310.166  Volume: 422.25
  Hydrophobic surface: 579.201  Hydrophilic surface: 124.019
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00016746
ACROSORGANICS-ZINC04218138