MMsINC Database Search


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MMsINC code: MMs02369685

Type: Ionized
Formula: C₁₂H₁₅O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1302 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.63894	SlogP: 1.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0877486	Sterimol/B1: 2.39346	Sterimol/B2: 3.05673	Sterimol/B3: 4.92581
Sterimol/B4: 5.57832	Sterimol/L: 13.7971

Surface and Volume Properties
Accessible surface: 420.489	Positive charged surface: 267.668	Negative charged surface: 152.821	Volume: 211.75
Hydrophobic surface: 300.391	Hydrophilic surface: 120.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02369684
NCID-ZINC01765880