MMsINC Database Search


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

MMsINC code: MMs02569110

Type: Neutral
Formula: C₁₉H₁₈ClNO

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/CC(C)C)/C=1

InChI:

InChI=1/C19H18ClNO/c1-13(2)12-21-17-11-19(14-7-9-15(20)10-8-14)22-18-6-4-3-5-16(17)18/h3-11,13H,12H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8766 kcal/mol

Physical Properties
Molecular Weight: 311.812 g/mol	logS: -6.1083	SlogP: 5.2186	Reactive groups: 0

Topological Properties
Globularity: 0.030269	Sterimol/B1: 2.32197	Sterimol/B2: 3.65698	Sterimol/B3: 4.49547
Sterimol/B4: 8.47412	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 566.174	Positive charged surface: 308.428	Negative charged surface: 257.747	Volume: 308.875
Hydrophobic surface: 517.888	Hydrophilic surface: 48.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.