MMsINC Database Search


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MMsINC code: MMs01671860

Type: Ionized
Formula: C₂₃H₁₇O₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)\C=C\C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H18O4/c24-22(15-8-17-6-13-21(14-7-17)27-16-23(25)26)20-11-9-19(10-12-20)18-4-2-1-3-5-18/h1-15H,16H2,(H,25,26)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.795 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -6.69656	SlogP: 3.3784	Reactive groups: 1

Topological Properties
Globularity: 0.0136256	Sterimol/B1: 2.86012	Sterimol/B2: 2.98425	Sterimol/B3: 3.09556
Sterimol/B4: 6.90977	Sterimol/L: 21.9219

Surface and Volume Properties
Accessible surface: 655.868	Positive charged surface: 325.26	Negative charged surface: 325.491	Volume: 351.375
Hydrophobic surface: 515.361	Hydrophilic surface: 140.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01671859
ENAMINE-ZINC06551878