MMsINC Database Search


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

MMsINC code: MMs02091338

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1cc(O)ccc1

InChI:

InChI=1/C19H12O3/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0292 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -6.06442	SlogP: 4.1616	Reactive groups: 1

Topological Properties
Globularity: 0.00157838	Sterimol/B1: 2.16714	Sterimol/B2: 2.16948	Sterimol/B3: 3.0515
Sterimol/B4: 7.88221	Sterimol/L: 14.7046

Surface and Volume Properties
Accessible surface: 503.008	Positive charged surface: 247.512	Negative charged surface: 244.425	Volume: 271
Hydrophobic surface: 407.768	Hydrophilic surface: 95.24

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.