MMsINC Database Search


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

MMsINC code: MMs02217005

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12O3/c18-12-8-9-15(16(19)10-12)17(20)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1974 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.61167	SlogP: 3.482	Reactive groups: 0

Topological Properties
Globularity: 0.186364	Sterimol/B1: 2.57707	Sterimol/B2: 4.21276	Sterimol/B3: 4.22073
Sterimol/B4: 7.17308	Sterimol/L: 12.8355

Surface and Volume Properties
Accessible surface: 475.305	Positive charged surface: 254.102	Negative charged surface: 213.803	Volume: 251.5
Hydrophobic surface: 356.114	Hydrophilic surface: 119.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.