MMsINC Database Search


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

MMsINC code: MMs02356366

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

O1C(C(=O)[O-])(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-14(17)15(12-9-5-2-6-10-12)13(18-15)11-7-3-1-4-8-11/h1-10,13H,(H,16,17)/p-1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7871 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -3.67411	SlogP: 1.8103	Reactive groups: 1

Topological Properties
Globularity: 0.339438	Sterimol/B1: 3.70845	Sterimol/B2: 3.7567	Sterimol/B3: 3.84737
Sterimol/B4: 6.07556	Sterimol/L: 10.3852

Surface and Volume Properties
Accessible surface: 446.419	Positive charged surface: 222.684	Negative charged surface: 223.736	Volume: 230.5
Hydrophobic surface: 352.475	Hydrophilic surface: 93.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02356365
NCID-ZINC01733979