MMsINC Database Search


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MMsINC code: MMs02468693

Type: Tautomer
Formula: C₁₅H₁₆O₃

SMILES:

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

InChI:

InChI=1/C15H16O3/c1-15(2,3)14(18)11-8-12(16)9-6-4-5-7-10(9)13(11)17/h4-7,18H,8H2,1-3H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.543 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.82762	SlogP: 3.3139	Reactive groups: 1

Topological Properties
Globularity: 0.0812056	Sterimol/B1: 2.24921	Sterimol/B2: 3.48518	Sterimol/B3: 4.80708
Sterimol/B4: 5.0268	Sterimol/L: 13.5463

Surface and Volume Properties
Accessible surface: 445.346	Positive charged surface: 258.665	Negative charged surface: 186.681	Volume: 236.25
Hydrophobic surface: 293.856	Hydrophilic surface: 151.49

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:

MMs02468692
NCID-ZINC05500931