MMsINC Database Search


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MMsINC code: MMs02433617

Type: Ionized
Formula: C₁₅H₁₅O₄-

SMILES:

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

InChI:

InChI=1/C15H16O4/c1-9-6-7-12-11(4-3-5-14(16)17)10(2)15(18)19-13(12)8-9/h6-8H,3-5H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8277 kcal/mol

Physical Properties
Molecular Weight: 259.281 g/mol	logS: -3.80681	SlogP: 1.60772	Reactive groups: 0

Topological Properties
Globularity: 0.0601205	Sterimol/B1: 3.23873	Sterimol/B2: 3.50158	Sterimol/B3: 3.67675
Sterimol/B4: 7.30383	Sterimol/L: 14.2041

Surface and Volume Properties
Accessible surface: 482.226	Positive charged surface: 268.89	Negative charged surface: 213.336	Volume: 249.125
Hydrophobic surface: 326.603	Hydrophilic surface: 155.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02433616
NCID-ZINC05051972