MMsINC Database Search


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

MMsINC code: MMs01708670

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)NCCOc1ccccc1

InChI:

InChI=1/C17H18ClNO4/c1-21-15-11-12(10-14(18)16(15)22-2)17(20)19-8-9-23-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1809 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.21078	SlogP: 3.166	Reactive groups: 0

Topological Properties
Globularity: 0.0365158	Sterimol/B1: 2.91747	Sterimol/B2: 3.01355	Sterimol/B3: 4.11769
Sterimol/B4: 6.87301	Sterimol/L: 17.4517

Surface and Volume Properties
Accessible surface: 607.028	Positive charged surface: 390.801	Negative charged surface: 216.226	Volume: 311.125
Hydrophobic surface: 546.276	Hydrophilic surface: 60.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.