MMsINC Database Search


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

MMsINC code: MMs00964262

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC)=O)c2C)C1

InChI:

InChI=1/C18H18ClNO3/c1-3-23-18(22)17-10(2)16-14(20-17)8-11(9-15(16)21)12-6-4-5-7-13(12)19/h4-7,11,20H,3,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4843 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -3.81227	SlogP: 4.06589	Reactive groups: 0

Topological Properties
Globularity: 0.0546358	Sterimol/B1: 1.97192	Sterimol/B2: 3.76584	Sterimol/B3: 4.85823
Sterimol/B4: 7.75424	Sterimol/L: 17.2886

Surface and Volume Properties
Accessible surface: 577.264	Positive charged surface: 332.535	Negative charged surface: 244.73	Volume: 305.75
Hydrophobic surface: 450.937	Hydrophilic surface: 126.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.