MMsINC Database Search


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MMsINC code: MMs00109341

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14O4/c17-16(18)9-13(11-4-2-1-3-5-11)12-6-7-14-15(8-12)20-10-19-14/h1-8,13H,9-10H2,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0182 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -3.15568	SlogP: 1.6872	Reactive groups: 0

Topological Properties
Globularity: 0.174549	Sterimol/B1: 2.40174	Sterimol/B2: 3.74442	Sterimol/B3: 4.21554
Sterimol/B4: 7.42407	Sterimol/L: 13.1348

Surface and Volume Properties
Accessible surface: 480.966	Positive charged surface: 267.651	Negative charged surface: 213.315	Volume: 256
Hydrophobic surface: 339.996	Hydrophilic surface: 140.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00109340
ASINEX-ZINC00287381