MMsINC Database Search


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

MMsINC code: MMs02319291

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O(\C(=C\C(O)=O)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-11H,(H,16,17)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9311 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.67884	SlogP: 3.1911	Reactive groups: 0

Topological Properties
Globularity: 0.146804	Sterimol/B1: 2.74693	Sterimol/B2: 3.40408	Sterimol/B3: 4.074
Sterimol/B4: 8.47843	Sterimol/L: 12.1209

Surface and Volume Properties
Accessible surface: 452.298	Positive charged surface: 244.965	Negative charged surface: 207.333	Volume: 231.125
Hydrophobic surface: 361.522	Hydrophilic surface: 90.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs02319292
NCID-ZINC01686375