MMsINC Database Search


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MMsINC code: MMs03750421

Type: Ionized
Formula: C₉H₁₁O₄-

SMILES:

OC1C(=CC=CC1O)C(C(=O)[O-])C

InChI:

InChI=1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/p-1/t5-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1099 kcal/mol

Physical Properties
Molecular Weight: 183.183 g/mol	logS: -0.69551	SlogP: -1.4096	Reactive groups: 0

Topological Properties
Globularity: 0.322889	Sterimol/B1: 2.8001	Sterimol/B2: 3.2926	Sterimol/B3: 4.08463
Sterimol/B4: 4.78438	Sterimol/L: 10.2998

Surface and Volume Properties
Accessible surface: 351.961	Positive charged surface: 201.693	Negative charged surface: 150.267	Volume: 166
Hydrophobic surface: 182.857	Hydrophilic surface: 169.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03750420
PUBCHEM-ZINC06468821