MMsINC Database Search


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MMsINC code: MMs02284135

Type: Ionized
Formula: C₁₇H₁₁O₅-

SMILES:

Oc1ccc(cc1C(=O)[O-])-c1cc2c(cc1)c(O)ccc2O

InChI:

InChI=1/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5067 kcal/mol

Physical Properties
Molecular Weight: 295.27 g/mol	logS: -4.83314	SlogP: 1.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0322095	Sterimol/B1: 2.41857	Sterimol/B2: 2.82523	Sterimol/B3: 3.79258
Sterimol/B4: 6.0925	Sterimol/L: 15.4838

Surface and Volume Properties
Accessible surface: 485.791	Positive charged surface: 226.97	Negative charged surface: 242.283	Volume: 260
Hydrophobic surface: 289.802	Hydrophilic surface: 195.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02284134
NCID-ZINC01642260