MMsINC Database Search


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MMsINC code: MMs02369684

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C(CC(O)=O)(C)C

InChI:

InChI=1/C12H16O3/c1-12(2,8-11(13)14)9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.515 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.37849	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0807094	Sterimol/B1: 2.37512	Sterimol/B2: 2.98902	Sterimol/B3: 4.87411
Sterimol/B4: 5.14631	Sterimol/L: 13.7784

Surface and Volume Properties
Accessible surface: 417.03	Positive charged surface: 281.352	Negative charged surface: 135.678	Volume: 210
Hydrophobic surface: 290.876	Hydrophilic surface: 126.154

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

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Ions/Tautomers related molecules

MMs02369685
NCID-ZINC01765880