MMsINC Database Search


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MMsINC code: MMs02184685

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C/C(=C(\O)/C)/Cc1ccccc1

InChI:

InChI=1/C11H12O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,8,13H,7H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6366 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.64931	SlogP: 2.25997	Reactive groups: 1

Topological Properties
Globularity: 0.14266	Sterimol/B1: 2.48926	Sterimol/B2: 3.65547	Sterimol/B3: 4.42127
Sterimol/B4: 4.83047	Sterimol/L: 11.3627

Surface and Volume Properties
Accessible surface: 374.205	Positive charged surface: 231.992	Negative charged surface: 142.213	Volume: 182.875
Hydrophobic surface: 293.912	Hydrophilic surface: 80.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02184684
MDPI-ZINC04261449