MMsINC Database Search


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MMsINC code: MMs03502807

Type: Ionized
Formula: C₁₀H₈O₄-2

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3134 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.10782	SlogP: -1.0965	Reactive groups: 0

Topological Properties
Globularity: 0.130438	Sterimol/B1: 2.34693	Sterimol/B2: 3.59778	Sterimol/B3: 3.91965
Sterimol/B4: 5.39042	Sterimol/L: 11.5447

Surface and Volume Properties
Accessible surface: 371.563	Positive charged surface: 161.872	Negative charged surface: 209.691	Volume: 172.875
Hydrophobic surface: 184.852	Hydrophilic surface: 186.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03502806
PUBCHEM-ZINC06030321