MMsINC Database Search


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

MMsINC code: MMs01483433

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1NC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C15H11Cl2NO4/c16-10-4-5-13(12(17)7-10)18-14(20)8-22-15(21)9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3826 kcal/mol

Physical Properties
Molecular Weight: 340.162 g/mol	logS: -4.86967	SlogP: 3.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0126185	Sterimol/B1: 2.55509	Sterimol/B2: 2.66325	Sterimol/B3: 3.0505
Sterimol/B4: 6.56436	Sterimol/L: 18.4482

Surface and Volume Properties
Accessible surface: 566.668	Positive charged surface: 254.17	Negative charged surface: 312.497	Volume: 282.875
Hydrophobic surface: 438.246	Hydrophilic surface: 128.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.