MMsINC Database Search


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MMsINC code: MMs00483432

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C)c1cc(OCC(=O)[O-])ccc1C=O

InChI:

InChI=1/C10H10O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/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)=56.718 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -1.74804	SlogP: -0.3636	Reactive groups: 1

Topological Properties
Globularity: 0.0318138	Sterimol/B1: 1.969	Sterimol/B2: 2.95152	Sterimol/B3: 2.95448
Sterimol/B4: 7.13211	Sterimol/L: 12.0689

Surface and Volume Properties
Accessible surface: 409.291	Positive charged surface: 247.569	Negative charged surface: 161.723	Volume: 187.625
Hydrophobic surface: 240.792	Hydrophilic surface: 168.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00483431
BACHEM-ZINC02522683