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CHEMDIV-ZINC02091455

 MMsINC code: MMs00870608
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.058 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: 0.271482  Sterimol/B1: 2.31687  Sterimol/B2: 3.69296  Sterimol/B3: 4.3598
  Sterimol/B4: 10.7204  Sterimol/L: 13.0066 
 
 Surface and Volume Properties
  Accessible surface: 581.083  Positive charged surface: 327.806  Negative charged surface: 253.277  Volume: 358
  Hydrophobic surface: 447.275  Hydrophilic surface: 133.808
 
 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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MMs00870607
CHEMDIV-ZINC02091455