MMsINC Database Search


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

MMsINC code: MMs02399144

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

O=C(c1c(C(=O)[O-])c(ccc1C)C)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-10-8-9-11(2)14(16(18)19)13(10)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0829 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -4.63538	SlogP: 1.89794	Reactive groups: 0

Topological Properties
Globularity: 0.163993	Sterimol/B1: 2.43925	Sterimol/B2: 3.93248	Sterimol/B3: 4.45725
Sterimol/B4: 7.23455	Sterimol/L: 12.8714

Surface and Volume Properties
Accessible surface: 465.27	Positive charged surface: 228.881	Negative charged surface: 236.389	Volume: 248.5
Hydrophobic surface: 377.13	Hydrophilic surface: 88.14

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:

MMs02399143
NCID-ZINC04742586