MMsINC Database Search


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MMsINC code: MMs00830158

Type: Ionized
Formula: C₁₂H₉O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5877 kcal/mol

Physical Properties
Molecular Weight: 233.199 g/mol	logS: -3.40807	SlogP: 0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0218787	Sterimol/B1: 2.07049	Sterimol/B2: 2.95277	Sterimol/B3: 2.95496
Sterimol/B4: 6.55813	Sterimol/L: 13.5436

Surface and Volume Properties
Accessible surface: 429.893	Positive charged surface: 211.919	Negative charged surface: 217.974	Volume: 204.25
Hydrophobic surface: 257.831	Hydrophilic surface: 172.062

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:

MMs00830157
CHEMDIV-ZINC00056673