MMsINC Database Search


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MMsINC code: MMs01782712

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C15H16O5/c1-3-6-19-10-4-5-11-9(2)12(8-14(16)17)15(18)20-13(11)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5851 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -3.82856	SlogP: 1.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0273529	Sterimol/B1: 2.78058	Sterimol/B2: 3.62923	Sterimol/B3: 3.66105
Sterimol/B4: 4.98702	Sterimol/L: 17.0882

Surface and Volume Properties
Accessible surface: 509.445	Positive charged surface: 297.441	Negative charged surface: 212.004	Volume: 256.875
Hydrophobic surface: 345.403	Hydrophilic surface: 164.042

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:

MMs01782711
IBS-ZINC02092745