MMsINC Database Search


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MMsINC code: MMs02177301

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

O(C)c1cc2c(cc1)C(C)C(CC2)C(=O)[O-]

InChI:

InChI=1/C13H16O3/c1-8-11-6-4-10(16-2)7-9(11)3-5-12(8)13(14)15/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)/p-1/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5282 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -2.69737	SlogP: 1.11097	Reactive groups: 0

Topological Properties
Globularity: 0.0755764	Sterimol/B1: 2.33977	Sterimol/B2: 2.34444	Sterimol/B3: 4.28949
Sterimol/B4: 5.78355	Sterimol/L: 13.9789

Surface and Volume Properties
Accessible surface: 422.969	Positive charged surface: 277.726	Negative charged surface: 145.244	Volume: 218.125
Hydrophobic surface: 320.463	Hydrophilic surface: 102.506

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

MMs02177300
MDPI-ZINC03844067