MMsINC Database Search


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MMsINC code: MMs02875072

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

OCCc1ccccc1-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C17H16O4/c18-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)11-16(19)17(20)21/h1-7,10,18H,8-9,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9142 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.26642	SlogP: 0.74984	Reactive groups: 0

Topological Properties
Globularity: 0.227664	Sterimol/B1: 3.10668	Sterimol/B2: 3.51116	Sterimol/B3: 6.2725
Sterimol/B4: 6.99814	Sterimol/L: 14.1807

Surface and Volume Properties
Accessible surface: 517.917	Positive charged surface: 283.096	Negative charged surface: 233.964	Volume: 274.5
Hydrophobic surface: 341.99	Hydrophilic surface: 175.927

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:

MMs02875071
PUBCHEM-ZINC02135840