MMsINC Database Search


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

MMsINC code: MMs03281094

Type: Tautomer
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccc(cc1)C(=O)CC(=O)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3146 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.30901	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.00502317	Sterimol/B1: 2.31849	Sterimol/B2: 2.43114	Sterimol/B3: 3.33354
Sterimol/B4: 4.89461	Sterimol/L: 15.6345

Surface and Volume Properties
Accessible surface: 468.565	Positive charged surface: 253.28	Negative charged surface: 215.285	Volume: 232.125
Hydrophobic surface: 354.753	Hydrophilic surface: 113.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03281093
PUBCHEM-ZINC05479393