MMsINC Database Search


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

MMsINC code: MMs01405601

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1cccc1\C=C\C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C15H14O3/c1-11-5-3-6-12(2)15(11)18-14(16)9-8-13-7-4-10-17-13/h3-10H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9273 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.07727	SlogP: 3.51524	Reactive groups: 0

Topological Properties
Globularity: 0.0585568	Sterimol/B1: 2.24287	Sterimol/B2: 2.97138	Sterimol/B3: 4.0588
Sterimol/B4: 7.25878	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 489.35	Positive charged surface: 255.363	Negative charged surface: 233.987	Volume: 244.375
Hydrophobic surface: 459.251	Hydrophilic surface: 30.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.