MMsINC Database Search


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

MMsINC code: MMs01463152

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C17H15Cl2NO3/c1-11-4-2-3-5-14(11)17(22)23-10-16(21)20-9-12-6-7-13(18)8-15(12)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2501 kcal/mol

Physical Properties
Molecular Weight: 352.217 g/mol	logS: -5.64958	SlogP: 4.04142	Reactive groups: 0

Topological Properties
Globularity: 0.0315168	Sterimol/B1: 1.98644	Sterimol/B2: 3.23325	Sterimol/B3: 4.88097
Sterimol/B4: 6.78444	Sterimol/L: 19.5705

Surface and Volume Properties
Accessible surface: 594.496	Positive charged surface: 287.225	Negative charged surface: 307.271	Volume: 310.625
Hydrophobic surface: 517.133	Hydrophilic surface: 77.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.