MMsINC Database Search


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

MMsINC code: MMs02869582

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)ccc1)C(OCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7033 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.05025	SlogP: 4.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0121399	Sterimol/B1: 2.59708	Sterimol/B2: 2.75195	Sterimol/B3: 3.03806
Sterimol/B4: 8.28271	Sterimol/L: 19.6043

Surface and Volume Properties
Accessible surface: 622.691	Positive charged surface: 373.904	Negative charged surface: 248.787	Volume: 321.5
Hydrophobic surface: 518.081	Hydrophilic surface: 104.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.