MMsINC Database Search


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

MMsINC code: MMs01481232

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7174 kcal/mol

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

Topological Properties
Globularity: 0.0275837	Sterimol/B1: 2.18003	Sterimol/B2: 2.44751	Sterimol/B3: 4.6516
Sterimol/B4: 6.41936	Sterimol/L: 21.454

Surface and Volume Properties
Accessible surface: 636.485	Positive charged surface: 323.924	Negative charged surface: 312.561	Volume: 323.875
Hydrophobic surface: 494.584	Hydrophilic surface: 141.901

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.