MMsINC Database Search


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MMsINC code: MMs00004532

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

O(C)c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7686 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -1.6085	SlogP: 0.37767	Reactive groups: 0

Topological Properties
Globularity: 0.0972838	Sterimol/B1: 2.44823	Sterimol/B2: 2.79248	Sterimol/B3: 3.20057
Sterimol/B4: 7.57622	Sterimol/L: 11.3183

Surface and Volume Properties
Accessible surface: 388.153	Positive charged surface: 238.663	Negative charged surface: 149.49	Volume: 176.25
Hydrophobic surface: 288.988	Hydrophilic surface: 99.165

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:

MMs00004531
ACROSORGANICS-ZINC00150231