MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02874885

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(Cc1ccccc1-c1cc(ccc1)CC)C(=O)[O-]

InChI:

InChI=1/C17H16O3/c1-2-12-6-5-8-13(10-12)15-9-4-3-7-14(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7351 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -5.42307	SlogP: 1.77744	Reactive groups: 0

Topological Properties
Globularity: 0.217094	Sterimol/B1: 2.19645	Sterimol/B2: 4.90141	Sterimol/B3: 6.00927
Sterimol/B4: 6.61539	Sterimol/L: 12.7417

Surface and Volume Properties
Accessible surface: 498.5	Positive charged surface: 273.836	Negative charged surface: 224.111	Volume: 269.625
Hydrophobic surface: 364.125	Hydrophilic surface: 134.375

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:

MMs02874884
PUBCHEM-ZINC02135535