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IBS-ZINC04044110

 MMsINC code: MMs01877493
Type: Ionized
Formula: C23H20NO4-
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)/p-1/t17-,18+,19-,20+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.416 g/mol  logS: -4.11862  SlogP: 1.59617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166402  Sterimol/B1: 2.48992  Sterimol/B2: 3.4564  Sterimol/B3: 4.16895
  Sterimol/B4: 10.9927  Sterimol/L: 13.4426 
 
 Surface and Volume Properties
  Accessible surface: 583.342  Positive charged surface: 327.472  Negative charged surface: 255.87  Volume: 358.625
  Hydrophobic surface: 447.368  Hydrophilic surface: 135.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01877492
IBS-ZINC04044110