MMsINC Database Search


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MMsINC code: MMs03767036

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

Oc1ccccc1CC(C(=O)[O-])C

InChI:

InChI=1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.9575 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -1.39794	SlogP: 0.32067	Reactive groups: 0

Topological Properties
Globularity: 0.0980513	Sterimol/B1: 3.02564	Sterimol/B2: 3.12436	Sterimol/B3: 3.6726
Sterimol/B4: 4.66724	Sterimol/L: 11.2849

Surface and Volume Properties
Accessible surface: 364.021	Positive charged surface: 196.437	Negative charged surface: 167.584	Volume: 172.875
Hydrophobic surface: 255.262	Hydrophilic surface: 108.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03767035
PUBCHEM-ZINC06494150