MMsINC Database Search


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

MMsINC code: MMs03545624

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O1c2c(cc(O)c3c2cccc3)C(=O)C=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3953 kcal/mol

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

Topological Properties
Globularity: 0.0015919	Sterimol/B1: 2.097	Sterimol/B2: 2.22191	Sterimol/B3: 4.27095
Sterimol/B4: 6.62673	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 501.481	Positive charged surface: 246.123	Negative charged surface: 244.287	Volume: 270.625
Hydrophobic surface: 413.114	Hydrophilic surface: 88.367

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.