MMsINC Database Search


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MMsINC code: MMs02182583

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1)C(OC)=O

InChI:

InChI=1/C10H10O5/c1-14-6-3-4-7(10(13)15-2)8(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.833 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -2.04684	SlogP: -0.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0399589	Sterimol/B1: 2.69993	Sterimol/B2: 3.04522	Sterimol/B3: 3.58058
Sterimol/B4: 5.96747	Sterimol/L: 12.8716

Surface and Volume Properties
Accessible surface: 402.059	Positive charged surface: 251.621	Negative charged surface: 150.439	Volume: 184.375
Hydrophobic surface: 278.927	Hydrophilic surface: 123.132

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

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Parent related molecule:

MMs02182582
MDPI-ZINC03850097