MMsINC Database Search


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MMsINC code: MMs02180589

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1c(C(=O)[O-])c(C)c(OC)c(C)c1C

InChI:

InChI=1/C12H16O4/c1-6-7(2)11(16-5)9(12(13)14)8(3)10(6)15-4/h1-5H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.267 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.1969	SlogP: 0.99256	Reactive groups: 0

Topological Properties
Globularity: 0.0945004	Sterimol/B1: 2.14581	Sterimol/B2: 2.22429	Sterimol/B3: 3.77647
Sterimol/B4: 7.70403	Sterimol/L: 11.8548

Surface and Volume Properties
Accessible surface: 418.738	Positive charged surface: 279.614	Negative charged surface: 139.123	Volume: 219.375
Hydrophobic surface: 336.23	Hydrophilic surface: 82.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02180588
MDPI-ZINC03847150