MMsINC Database Search


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MMsINC code: MMs02334500

Type: Ionized
Formula: C₁₅H₁₇O₆-

SMILES:

O(C)c1cc(ccc1OC)\C=C(\CC(=O)[O-])/C(OCC)=O

InChI:

InChI=1/C15H18O6/c1-4-21-15(18)11(9-14(16)17)7-10-5-6-12(19-2)13(8-10)20-3/h5-8H,4,9H2,1-3H3,(H,16,17)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2476 kcal/mol

Physical Properties
Molecular Weight: 293.295 g/mol	logS: -2.8482	SlogP: 0.7903	Reactive groups: 0

Topological Properties
Globularity: 0.0609808	Sterimol/B1: 3.0691	Sterimol/B2: 4.27203	Sterimol/B3: 4.42691
Sterimol/B4: 5.24556	Sterimol/L: 16.6408

Surface and Volume Properties
Accessible surface: 547.957	Positive charged surface: 383.899	Negative charged surface: 164.058	Volume: 276.125
Hydrophobic surface: 404.851	Hydrophilic surface: 143.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02334499
NCID-ZINC01706084