MMsINC Database Search


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

MMsINC code: MMs00560750

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(ccc1)C(=O)NC(CC(O)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H18ClNO5/c1-24-15-7-6-11(9-16(15)25-2)14(10-17(21)22)20-18(23)12-4-3-5-13(19)8-12/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.716 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.01172	SlogP: 3.3985	Reactive groups: 0

Topological Properties
Globularity: 0.116571	Sterimol/B1: 2.10979	Sterimol/B2: 4.23883	Sterimol/B3: 4.57841
Sterimol/B4: 8.78414	Sterimol/L: 15.2254

Surface and Volume Properties
Accessible surface: 607.117	Positive charged surface: 366.204	Negative charged surface: 240.913	Volume: 323.625
Hydrophobic surface: 479.233	Hydrophilic surface: 127.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00560751
CHEMBLOCK-ZINC04600841