MMsINC Database Search


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MMsINC code: MMs02430666

Type: Ionized
Formula: C₂₀H₁₁O₅-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H12O5/c21-13-5-7-15-17(9-13)25-18-10-14(22)6-8-16(18)19(15)11-1-3-12(4-2-11)20(23)24/h1-10,21H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1833 kcal/mol

Physical Properties
Molecular Weight: 331.303 g/mol	logS: -5.59605	SlogP: 1.79009	Reactive groups: 1

Topological Properties
Globularity: 0.0834749	Sterimol/B1: 2.43378	Sterimol/B2: 4.85695	Sterimol/B3: 4.8938
Sterimol/B4: 7.8677	Sterimol/L: 14.3729

Surface and Volume Properties
Accessible surface: 534.038	Positive charged surface: 257.339	Negative charged surface: 272.956	Volume: 295
Hydrophobic surface: 345.427	Hydrophilic surface: 188.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02430665
NCID-ZINC05030632