MMsINC Database Search


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

MMsINC code: MMs02668526

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O(C(=O)c1cc(ccc1)C)c1c2c(ccc1)c(O)ccc2

InChI:

InChI=1/C18H14O3/c1-12-5-2-6-13(11-12)18(20)21-17-10-4-7-14-15(17)8-3-9-16(14)19/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0585 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.48879	SlogP: 4.07302	Reactive groups: 0

Topological Properties
Globularity: 0.0893865	Sterimol/B1: 2.47035	Sterimol/B2: 4.12226	Sterimol/B3: 5.69527
Sterimol/B4: 5.7721	Sterimol/L: 15.4977

Surface and Volume Properties
Accessible surface: 513.916	Positive charged surface: 283.579	Negative charged surface: 222.199	Volume: 271.125
Hydrophobic surface: 444.573	Hydrophilic surface: 69.343

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