MMsINC Database Search


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

MMsINC code: MMs03070422

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H20ClNO3/c1-2-3-10-25-15-8-9-18-16(11-15)17(12-19(23)24)20(22-18)13-4-6-14(21)7-5-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2912 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.9297	SlogP: 5.29427	Reactive groups: 0

Topological Properties
Globularity: 0.0320449	Sterimol/B1: 3.32192	Sterimol/B2: 3.74165	Sterimol/B3: 5.1157
Sterimol/B4: 5.175	Sterimol/L: 21.0973

Surface and Volume Properties
Accessible surface: 637.898	Positive charged surface: 362.626	Negative charged surface: 271.449	Volume: 338.875
Hydrophobic surface: 498.918	Hydrophilic surface: 138.98

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070423
PUBCHEM-ZINC03752753