MMsINC Database Search


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MMsINC code: MMs01602896

Type: Tautomer
Formula: C₁₂H₁₆O₃

SMILES:

O=C1C2CC3CC1(CC(C2)C3)CC(O)=O

InChI:

InChI=1/C12H16O3/c13-10(14)6-12-4-7-1-8(5-12)3-9(2-7)11(12)15/h7-9H,1-6H2,(H,13,14)/t7-,8+,9-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1703 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.73555	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.331276	Sterimol/B1: 2.43199	Sterimol/B2: 3.40535	Sterimol/B3: 4.45108
Sterimol/B4: 5.03257	Sterimol/L: 10.7648

Surface and Volume Properties
Accessible surface: 370.859	Positive charged surface: 266.172	Negative charged surface: 104.687	Volume: 193.625
Hydrophobic surface: 266.591	Hydrophilic surface: 104.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01602895
ENAMINE-ZINC05258125