MMsINC Database Search


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MMsINC code: MMs02569228

Type: Ionized
Formula: C₁₈H₁₃O₄-

SMILES:

O1c2c(cc(cc2)C)C(=O)C(C)=C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14O4/c1-10-7-8-15-14(9-10)16(19)11(2)17(22-15)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4023 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -5.26921	SlogP: 2.36482	Reactive groups: 1

Topological Properties
Globularity: 0.103649	Sterimol/B1: 3.9377	Sterimol/B2: 3.94666	Sterimol/B3: 4.44232
Sterimol/B4: 5.2114	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 511.237	Positive charged surface: 270.204	Negative charged surface: 241.033	Volume: 276.125
Hydrophobic surface: 404.929	Hydrophilic surface: 106.308

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:

MMs02569227
OTAVA-ZINC01933181