MMsINC Database Search


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MMsINC code: MMs02387067

Type: Ionized
Formula: C₁₆H₁₁O₄-

SMILES:

O1c2cc(ccc2OC1)\C=C(\C(=O)[O-])/c1ccccc1

InChI:

InChI=1/C16H12O4/c17-16(18)13(12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)20-10-19-14/h1-9H,10H2,(H,17,18)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7163 kcal/mol

Physical Properties
Molecular Weight: 267.26 g/mol	logS: -3.85314	SlogP: 1.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0835941	Sterimol/B1: 3.15057	Sterimol/B2: 3.59219	Sterimol/B3: 4.30155
Sterimol/B4: 4.7984	Sterimol/L: 15.4836

Surface and Volume Properties
Accessible surface: 484.865	Positive charged surface: 264.578	Negative charged surface: 220.287	Volume: 247.125
Hydrophobic surface: 362.965	Hydrophilic surface: 121.9

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:

MMs02387066
NCID-ZINC04428824