MMsINC Database Search


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MMsINC code: MMs03914952

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O=C(C)c1c(C(=O)[O-])c(ccc1C)C

InChI:

InChI=1/C11H12O3/c1-6-4-5-7(2)10(11(13)14)9(6)8(3)12/h4-5H,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)=44.8836 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.87484	SlogP: 0.86954	Reactive groups: 0

Topological Properties
Globularity: 0.101162	Sterimol/B1: 2.88233	Sterimol/B2: 3.23191	Sterimol/B3: 3.24051
Sterimol/B4: 6.47963	Sterimol/L: 10.1923

Surface and Volume Properties
Accessible surface: 376.68	Positive charged surface: 187.746	Negative charged surface: 188.934	Volume: 185.5
Hydrophobic surface: 281.292	Hydrophilic surface: 95.388

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:

MMs03914951
SIAL-ZINC03080793