MMsINC Database Search


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MMsINC code: MMs02177303

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4677 kcal/mol

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

Topological Properties
Globularity: 0.0585407	Sterimol/B1: 2.33898	Sterimol/B2: 2.54096	Sterimol/B3: 3.79342
Sterimol/B4: 6.5621	Sterimol/L: 14.1031

Surface and Volume Properties
Accessible surface: 424.293	Positive charged surface: 278.469	Negative charged surface: 145.823	Volume: 217.875
Hydrophobic surface: 321.922	Hydrophilic surface: 102.371

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:

MMs02177302
MDPI-ZINC03844068