MMsINC Database Search


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MMsINC code: MMs02706306

Type: Ionized
Formula: C₁₅H₁₁O₇-

SMILES:

o1c(ccc1C(=O)[O-])-c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C15H12O7/c1-20-14(18)9-5-8(6-10(7-9)15(19)21-2)11-3-4-12(22-11)13(16)17/h3-7H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8156 kcal/mol

Physical Properties
Molecular Weight: 303.246 g/mol	logS: -4.52494	SlogP: 0.8833	Reactive groups: 0

Topological Properties
Globularity: 0.00831949	Sterimol/B1: 2.02104	Sterimol/B2: 2.39159	Sterimol/B3: 2.39597
Sterimol/B4: 9.27746	Sterimol/L: 15.5604

Surface and Volume Properties
Accessible surface: 541.502	Positive charged surface: 319.186	Negative charged surface: 222.316	Volume: 262.375
Hydrophobic surface: 362.416	Hydrophilic surface: 179.086

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:

MMs02706305
PUBCHEM-ZINC00570154