MMsINC Database Search


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

MMsINC code: MMs00796641

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OCC)C1CC(=O)Nc2c1cc1OCOc1c2

InChI:

InChI=1/C18H16ClNO4/c1-2-22-15-4-3-10(5-13(15)19)11-7-18(21)20-14-8-17-16(6-12(11)14)23-9-24-17/h3-6,8,11H,2,7,9H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7572 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -4.3622	SlogP: 3.9415	Reactive groups: 0

Topological Properties
Globularity: 0.121658	Sterimol/B1: 3.9315	Sterimol/B2: 4.11526	Sterimol/B3: 4.77147
Sterimol/B4: 6.97741	Sterimol/L: 16.159

Surface and Volume Properties
Accessible surface: 562.341	Positive charged surface: 336.835	Negative charged surface: 225.506	Volume: 304.25
Hydrophobic surface: 420.456	Hydrophilic surface: 141.885

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