MMsINC Database Search


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

MMsINC code: MMs02574954

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)C(Oc2ccc(Cl)cc2)C)ccc1C

InChI:

InChI=1/C18H17Cl2NO4/c1-11-3-6-14(9-16(11)20)21-17(22)10-24-18(23)12(2)25-15-7-4-13(19)5-8-15/h3-9,12H,10H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1047 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.79612	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.0290953	Sterimol/B1: 2.65791	Sterimol/B2: 3.41411	Sterimol/B3: 4.35223
Sterimol/B4: 5.32295	Sterimol/L: 21.1479

Surface and Volume Properties
Accessible surface: 652.346	Positive charged surface: 319.826	Negative charged surface: 332.52	Volume: 333.375
Hydrophobic surface: 545.075	Hydrophilic surface: 107.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.