MMsINC Database Search


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MMsINC code: MMs02248535

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

OC(=O)c1ccccc1CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7222 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.48856	SlogP: 2.81017	Reactive groups: 0

Topological Properties
Globularity: 0.104892	Sterimol/B1: 3.54461	Sterimol/B2: 3.83549	Sterimol/B3: 4.10642
Sterimol/B4: 5.277	Sterimol/L: 14.2779

Surface and Volume Properties
Accessible surface: 451.768	Positive charged surface: 248.505	Negative charged surface: 203.263	Volume: 231.625
Hydrophobic surface: 354.958	Hydrophilic surface: 96.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02248536
NCID-ZINC01594156