MMsINC Database Search


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

MMsINC code: MMs01481233

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)C)ccc1

InChI:

InChI=1/C18H17ClN2O4/c1-12(17(23)21-15-9-5-8-14(19)10-15)25-16(22)11-20-18(24)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,24)(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8123 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.99711	SlogP: 2.6402	Reactive groups: 1

Topological Properties
Globularity: 0.0432418	Sterimol/B1: 2.16712	Sterimol/B2: 2.95821	Sterimol/B3: 5.22564
Sterimol/B4: 6.7944	Sterimol/L: 20.5583

Surface and Volume Properties
Accessible surface: 638.77	Positive charged surface: 327.161	Negative charged surface: 311.609	Volume: 326.875
Hydrophobic surface: 496.063	Hydrophilic surface: 142.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.