MMsINC Database Search


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MMsINC code: MMs02874267

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OCCCc1cc(ccc1)-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C18H18O4/c19-10-2-4-13-3-1-5-16(11-13)15-8-6-14(7-9-15)12-17(20)18(21)22/h1,3,5-9,11,19H,2,4,10,12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5185 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.46819	SlogP: 1.13994	Reactive groups: 0

Topological Properties
Globularity: 0.0517001	Sterimol/B1: 2.54124	Sterimol/B2: 3.5311	Sterimol/B3: 3.62692
Sterimol/B4: 6.98212	Sterimol/L: 18.2373

Surface and Volume Properties
Accessible surface: 567.061	Positive charged surface: 324.076	Negative charged surface: 239.712	Volume: 292.75
Hydrophobic surface: 388.067	Hydrophilic surface: 178.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02874266
PUBCHEM-ZINC02127811