MMsINC Database Search


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

MMsINC code: MMs00608049

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(OCCn2c3c(cccc3)c(C=O)c2C)cc1C

InChI:

InChI=1/C19H18ClNO2/c1-13-11-15(7-8-18(13)20)23-10-9-21-14(2)17(12-22)16-5-3-4-6-19(16)21/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6743 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.62777	SlogP: 5.06944	Reactive groups: 1

Topological Properties
Globularity: 0.0843784	Sterimol/B1: 2.97416	Sterimol/B2: 5.11613	Sterimol/B3: 5.1553
Sterimol/B4: 5.36172	Sterimol/L: 16.2072

Surface and Volume Properties
Accessible surface: 580.978	Positive charged surface: 308.399	Negative charged surface: 266.583	Volume: 315
Hydrophobic surface: 515.325	Hydrophilic surface: 65.653

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.