MMsINC Database Search


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

MMsINC code: MMs03420427

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)c1n(C)c(cc1C)C(C(OCC)=O)C

InChI:

InChI=1/C18H20ClNO3/c1-5-23-18(22)12(3)15-10-11(2)16(20(15)4)17(21)13-6-8-14(19)9-7-13/h6-10,12H,5H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1979 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -3.9677	SlogP: 4.24372	Reactive groups: 0

Topological Properties
Globularity: 0.126639	Sterimol/B1: 3.88509	Sterimol/B2: 4.0655	Sterimol/B3: 4.5238
Sterimol/B4: 7.29604	Sterimol/L: 15.8853

Surface and Volume Properties
Accessible surface: 597.888	Positive charged surface: 348.72	Negative charged surface: 249.168	Volume: 320.375
Hydrophobic surface: 502.504	Hydrophilic surface: 95.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.