MMsINC Database Search


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MMsINC code: MMs02361807

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

O(CC(=O)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H10O4/c1-7(11)6-14-9-4-2-8(3-5-9)10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5041 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -2.00382	SlogP: 0.0179	Reactive groups: 1

Topological Properties
Globularity: 0.0134198	Sterimol/B1: 2.38317	Sterimol/B2: 2.39406	Sterimol/B3: 3.32208
Sterimol/B4: 4.40091	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 394.571	Positive charged surface: 195.105	Negative charged surface: 199.466	Volume: 178.25
Hydrophobic surface: 254.542	Hydrophilic surface: 140.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02361806
NCID-ZINC01749859