MMsINC Database Search


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

MMsINC code: MMs01345419

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)NCC1OCCC1)=O

InChI:

InChI=1/C15H17Cl2NO4/c16-12-4-1-5-13(17)11(12)7-15(20)22-9-14(19)18-8-10-3-2-6-21-10/h1,4-5,10H,2-3,6-9H2,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2182 kcal/mol

Physical Properties
Molecular Weight: 346.21 g/mol	logS: -4.16425	SlogP: 2.37427	Reactive groups: 1

Topological Properties
Globularity: 0.0366275	Sterimol/B1: 2.60046	Sterimol/B2: 3.32935	Sterimol/B3: 4.77491
Sterimol/B4: 5.29329	Sterimol/L: 19.0615

Surface and Volume Properties
Accessible surface: 597.395	Positive charged surface: 346.315	Negative charged surface: 251.08	Volume: 301.125
Hydrophobic surface: 506.473	Hydrophilic surface: 90.922

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.