MMsINC Database Search


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MMsINC code: MMs02320452

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O=C(CCC(=O)[O-])c1ccccc1C

InChI:

InChI=1/C11H12O3/c1-8-4-2-3-5-9(8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8761 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.18384	SlogP: 0.70782	Reactive groups: 0

Topological Properties
Globularity: 0.0542839	Sterimol/B1: 1.98975	Sterimol/B2: 2.51288	Sterimol/B3: 3.21957
Sterimol/B4: 6.80406	Sterimol/L: 12.8534

Surface and Volume Properties
Accessible surface: 401.241	Positive charged surface: 212.639	Negative charged surface: 188.602	Volume: 187.5
Hydrophobic surface: 275.331	Hydrophilic surface: 125.91

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:

MMs02320451
NCID-ZINC01687779