MMsINC Database Search


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

MMsINC code: MMs01264375

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C17H17ClN2O4/c1-11-3-5-14(7-12(11)2)23-10-17(22)24-9-16(21)20-15-6-4-13(18)8-19-15/h3-8H,9-10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1729 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.57511	SlogP: 2.91254	Reactive groups: 1

Topological Properties
Globularity: 0.00486438	Sterimol/B1: 2.44881	Sterimol/B2: 2.57307	Sterimol/B3: 2.88056
Sterimol/B4: 5.44029	Sterimol/L: 21.3388

Surface and Volume Properties
Accessible surface: 630.429	Positive charged surface: 362.629	Negative charged surface: 267.8	Volume: 315.25
Hydrophobic surface: 513.343	Hydrophilic surface: 117.086

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.