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IBS-ZINC04044105

 MMsINC code: MMs01877486
Type: Neutral
Formula: C23H21NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1ccccc1)C3Cc1ccccc1
InChI:   InChI=1/C23H21NO4/c25-21-20-19(22(26)27)17-11-12-23(20,28-17)18(13-15-7-3-1-4-8-15)24(21)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,26,27)/t17-,18-,19+,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -3.85817  SlogP: 2.93087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249077  Sterimol/B1: 2.45991  Sterimol/B2: 4.18036  Sterimol/B3: 4.36374
  Sterimol/B4: 7.79524  Sterimol/L: 13.7561 
 
 Surface and Volume Properties
  Accessible surface: 536.081  Positive charged surface: 334.116  Negative charged surface: 201.965  Volume: 347.5
  Hydrophobic surface: 386.33  Hydrophilic surface: 149.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01877487
IBS-ZINC04044105