MMsINC Database Search


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MMsINC code: MMs02877427

Type: Ionized
Formula: C₁₇H₁₅O₅-

SMILES:

O1C(C1C(=O)[O-])c1cc(OCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H16O5/c1-20-13-8-7-12(15-16(22-15)17(18)19)9-14(13)21-10-11-5-3-2-4-6-11/h2-9,15-16H,10H2,1H3,(H,18,19)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3483 kcal/mol

Physical Properties
Molecular Weight: 299.302 g/mol	logS: -3.77487	SlogP: 1.8259	Reactive groups: 1

Topological Properties
Globularity: 0.0758037	Sterimol/B1: 2.15806	Sterimol/B2: 3.37337	Sterimol/B3: 3.95381
Sterimol/B4: 9.29378	Sterimol/L: 14.6503

Surface and Volume Properties
Accessible surface: 543.077	Positive charged surface: 321.894	Negative charged surface: 221.183	Volume: 280.875
Hydrophobic surface: 444.088	Hydrophilic surface: 98.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02877426
PUBCHEM-ZINC02155693