MMsINC Database Search


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

MMsINC code: MMs02367719

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

O(CCOc1ccc(cc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H16O4/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2603 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -3.98375	SlogP: 1.81632	Reactive groups: 0

Topological Properties
Globularity: 0.037282	Sterimol/B1: 2.95412	Sterimol/B2: 3.09198	Sterimol/B3: 3.50248
Sterimol/B4: 4.27685	Sterimol/L: 18.5525

Surface and Volume Properties
Accessible surface: 531.576	Positive charged surface: 300.606	Negative charged surface: 230.97	Volume: 265.75
Hydrophobic surface: 433.911	Hydrophilic surface: 97.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02367718
NCID-ZINC01761769