MMsINC Database Search


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MMsINC code: MMs00844496

Type: Ionized
Formula: C₂₀H₁₃O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0118 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -6.11392	SlogP: 2.9481	Reactive groups: 0

Topological Properties
Globularity: 0.0681896	Sterimol/B1: 3.12741	Sterimol/B2: 3.69486	Sterimol/B3: 4.89125
Sterimol/B4: 5.02334	Sterimol/L: 16.3898

Surface and Volume Properties
Accessible surface: 537.529	Positive charged surface: 255.156	Negative charged surface: 277.932	Volume: 293.5
Hydrophobic surface: 438.854	Hydrophilic surface: 98.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00844495
CHEMDIV-ZINC00225919