MMsINC Database Search


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

MMsINC code: MMs01552702

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(C(OC(C(=O)NCc2ccc(OC)cc2)C)=O)c(O)cc1

InChI:

InChI=1/C18H18ClNO5/c1-11(25-18(23)15-9-13(19)5-8-16(15)21)17(22)20-10-12-3-6-14(24-2)7-4-12/h3-9,11,21H,10H2,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0845 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.45701	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0451879	Sterimol/B1: 2.30442	Sterimol/B2: 3.13495	Sterimol/B3: 5.85988
Sterimol/B4: 6.30004	Sterimol/L: 20.5174

Surface and Volume Properties
Accessible surface: 639.324	Positive charged surface: 372.7	Negative charged surface: 266.624	Volume: 329.375
Hydrophobic surface: 493.482	Hydrophilic surface: 145.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.