MMsINC Database Search


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

MMsINC code: MMs01563941

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)c2ccc(cc2)C)C)=O)c(OC)cc1N

InChI:

InChI=1/C18H18ClNO4/c1-10-4-6-12(7-5-10)17(21)11(2)24-18(22)13-8-14(19)15(20)9-16(13)23-3/h4-9,11H,20H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.213 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.17254	SlogP: 3.66742	Reactive groups: 0

Topological Properties
Globularity: 0.0442019	Sterimol/B1: 2.26385	Sterimol/B2: 4.85353	Sterimol/B3: 5.17044
Sterimol/B4: 6.34202	Sterimol/L: 18.0793

Surface and Volume Properties
Accessible surface: 608.927	Positive charged surface: 357.245	Negative charged surface: 251.682	Volume: 321.375
Hydrophobic surface: 473.222	Hydrophilic surface: 135.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.