MMsINC Database Search


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

MMsINC code: MMs00632940

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCc1cc(cc(c1)C)C

InChI:

InChI=1/C19H17ClO3/c1-11-4-12(2)6-14(5-11)10-22-18-9-17-15(8-16(18)20)13(3)7-19(21)23-17/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1399 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.60181	SlogP: 5.12454	Reactive groups: 0

Topological Properties
Globularity: 0.0862015	Sterimol/B1: 2.24274	Sterimol/B2: 5.01427	Sterimol/B3: 5.26267
Sterimol/B4: 7.24629	Sterimol/L: 16.372

Surface and Volume Properties
Accessible surface: 586.181	Positive charged surface: 307.16	Negative charged surface: 279.022	Volume: 309.875
Hydrophobic surface: 514.316	Hydrophilic surface: 71.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.