MMsINC Database Search


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MMsINC code: MMs03693455

Type: Ionized
Formula: C₁₅H₁₃O₆-

SMILES:

o1c(ccc1COc1ccc(cc1)CC(=O)[O-])C(OC)=O

InChI:

InChI=1/C15H14O6/c1-19-15(18)13-7-6-12(21-13)9-20-11-4-2-10(3-5-11)8-14(16)17/h2-7H,8-9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2601 kcal/mol

Physical Properties
Molecular Weight: 289.263 g/mol	logS: -3.7807	SlogP: 1.20397	Reactive groups: 0

Topological Properties
Globularity: 0.0539243	Sterimol/B1: 2.50474	Sterimol/B2: 3.34042	Sterimol/B3: 3.73144
Sterimol/B4: 7.09464	Sterimol/L: 16.4114

Surface and Volume Properties
Accessible surface: 541.359	Positive charged surface: 315.36	Negative charged surface: 225.999	Volume: 260.75
Hydrophobic surface: 388.661	Hydrophilic surface: 152.698

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:

MMs03693454
PUBCHEM-ZINC06379992