MMsINC Database Search


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

MMsINC code: MMs01328341

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C14H13ClN2O4/c15-9-3-4-11(12(16)6-9)14(19)21-8-13(18)17-7-10-2-1-5-20-10/h1-6H,7-8,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1854 kcal/mol

Physical Properties
Molecular Weight: 308.721 g/mol	logS: -3.91382	SlogP: 2.2548	Reactive groups: 0

Topological Properties
Globularity: 0.0194415	Sterimol/B1: 3.03341	Sterimol/B2: 3.51915	Sterimol/B3: 3.6954
Sterimol/B4: 4.95139	Sterimol/L: 18.868

Surface and Volume Properties
Accessible surface: 552.763	Positive charged surface: 286.966	Negative charged surface: 265.798	Volume: 268.125
Hydrophobic surface: 401.313	Hydrophilic surface: 151.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.