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MMsINC code: MMs03183358

Type: Tautomer
Formula: C₁₇H₁₄O₃

SMILES:

Oc1ccccc1C(=O)\C=C(\O)/C=C/c1ccccc1

InChI:

InChI=1/C17H14O3/c18-14(11-10-13-6-2-1-3-7-13)12-17(20)15-8-4-5-9-16(15)19/h1-12,18-19H/b11-10+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9696 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -3.78146	SlogP: 3.7302	Reactive groups: 1

Topological Properties
Globularity: 0.00312543	Sterimol/B1: 2.2242	Sterimol/B2: 2.50235	Sterimol/B3: 2.88853
Sterimol/B4: 6.84007	Sterimol/L: 16.4795

Surface and Volume Properties
Accessible surface: 502.647	Positive charged surface: 272.373	Negative charged surface: 230.274	Volume: 260.75
Hydrophobic surface: 403.877	Hydrophilic surface: 98.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03183357
PUBCHEM-ZINC04917318