MMsINC Database Search


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

MMsINC code: MMs01001188

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(O)=O)cc1C

InChI:

InChI=1/C19H18ClNO3/c1-13-11-14(7-8-17(13)20)24-10-4-9-21-12-16(19(22)23)15-5-2-3-6-18(15)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7823 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.47944	SlogP: 5.03682	Reactive groups: 0

Topological Properties
Globularity: 0.0657447	Sterimol/B1: 2.31423	Sterimol/B2: 5.29417	Sterimol/B3: 5.53094
Sterimol/B4: 5.88577	Sterimol/L: 18.2199

Surface and Volume Properties
Accessible surface: 609.315	Positive charged surface: 328.806	Negative charged surface: 275.099	Volume: 323.25
Hydrophobic surface: 495.459	Hydrophilic surface: 113.856

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01001189
CHEMDIV-ZINC06721559