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MMsINC code: MMs02255931

Type: Tautomer
Formula: C₁₆H₁₀O₄

SMILES:

Oc1ccc(cc1)C(O)=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O4/c17-10-7-5-9(6-8-10)14(18)13-15(19)11-3-1-2-4-12(11)16(13)20/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7247 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -3.73898	SlogP: 2.7405	Reactive groups: 1

Topological Properties
Globularity: 0.0397852	Sterimol/B1: 3.0031	Sterimol/B2: 3.13254	Sterimol/B3: 3.8189
Sterimol/B4: 4.93773	Sterimol/L: 14.9332

Surface and Volume Properties
Accessible surface: 467.858	Positive charged surface: 259.802	Negative charged surface: 208.056	Volume: 241.25
Hydrophobic surface: 312.728	Hydrophilic surface: 155.13

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs02255929
NCID-ZINC01603191