MMsINC Database Search


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MMsINC code: MMs01072371

Type: Ionized
Formula: C₁₂H₉O₄-

SMILES:

o1c(ccc1COc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H10O4/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3889 kcal/mol

Physical Properties
Molecular Weight: 217.2 g/mol	logS: -3.3375	SlogP: 1.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0163368	Sterimol/B1: 2.49771	Sterimol/B2: 2.81398	Sterimol/B3: 3.64541
Sterimol/B4: 3.87421	Sterimol/L: 15.2387

Surface and Volume Properties
Accessible surface: 429.552	Positive charged surface: 202.929	Negative charged surface: 226.624	Volume: 199.125
Hydrophobic surface: 318.496	Hydrophilic surface: 111.056

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:

MMs01072370
CHEMSTAR-ZINC00043875