MMsINC Database Search


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

MMsINC code: MMs01523090

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1NC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C17H16ClNO3/c1-2-16(20)12-7-9-13(10-8-12)22-11-17(21)19-15-6-4-3-5-14(15)18/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0997 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.68002	SlogP: 3.9502	Reactive groups: 0

Topological Properties
Globularity: 0.0103216	Sterimol/B1: 2.53667	Sterimol/B2: 2.91019	Sterimol/B3: 4.24051
Sterimol/B4: 5.22763	Sterimol/L: 19.4247

Surface and Volume Properties
Accessible surface: 575.61	Positive charged surface: 309.275	Negative charged surface: 266.334	Volume: 297
Hydrophobic surface: 474.307	Hydrophilic surface: 101.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.