MMsINC Database Search


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

MMsINC code: MMs01440017

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1NC(=O)COC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H12Cl2N2O5/c19-10-5-6-14(13(20)7-10)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h1-7H,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1221 kcal/mol

Physical Properties
Molecular Weight: 407.209 g/mol	logS: -5.80791	SlogP: 2.7713	Reactive groups: 1

Topological Properties
Globularity: 0.0316263	Sterimol/B1: 2.58669	Sterimol/B2: 3.98446	Sterimol/B3: 4.87192
Sterimol/B4: 4.93628	Sterimol/L: 21.2823

Surface and Volume Properties
Accessible surface: 640.85	Positive charged surface: 285.354	Negative charged surface: 355.496	Volume: 333.375
Hydrophobic surface: 481.889	Hydrophilic surface: 158.961

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