MMsINC Database Search


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MMsINC code: MMs02395864

Type: Tautomer
Formula: C₁₇H₁₂O₃

SMILES:

O=C/1c2c(cccc2)C(=O)C\C\1=C(/O)\c1ccccc1

InChI:

InChI=1/C17H12O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-9,19H,10H2/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5666 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -3.98285	SlogP: 3.425	Reactive groups: 1

Topological Properties
Globularity: 0.0569578	Sterimol/B1: 3.17139	Sterimol/B2: 3.28272	Sterimol/B3: 3.39296
Sterimol/B4: 5.22555	Sterimol/L: 14.5991

Surface and Volume Properties
Accessible surface: 470.526	Positive charged surface: 257.103	Negative charged surface: 213.422	Volume: 249.5
Hydrophobic surface: 360.715	Hydrophilic surface: 109.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02395862
NCID-ZINC04714935