MMsINC Database Search


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MMsINC code: MMs00102837

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

Oc1cc(ccc1C(=O)CC(=O)c1ccccc1)C

InChI:

InChI=1/C16H14O3/c1-11-7-8-13(15(18)9-11)16(19)10-14(17)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0511 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.78293	SlogP: 3.15632	Reactive groups: 0

Topological Properties
Globularity: 0.00705845	Sterimol/B1: 2.38115	Sterimol/B2: 2.50764	Sterimol/B3: 3.1684
Sterimol/B4: 5.6075	Sterimol/L: 16.1591

Surface and Volume Properties
Accessible surface: 490.189	Positive charged surface: 279.593	Negative charged surface: 210.596	Volume: 250.375
Hydrophobic surface: 392.424	Hydrophilic surface: 97.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00102836
ASINEX-ZINC00265376