MMsINC Database Search


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

MMsINC code: MMs03437993

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CC(NC(=O)Nc1c2c(ccc1)cccc2)C(O)=O

InChI:

InChI=1/C20H17ClN2O3/c21-15-10-8-13(9-11-15)12-18(19(24)25)23-20(26)22-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18H,12H2,(H,24,25)(H2,22,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7623 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.86557	SlogP: 4.31057	Reactive groups: 0

Topological Properties
Globularity: 0.15504	Sterimol/B1: 3.31384	Sterimol/B2: 6.33187	Sterimol/B3: 6.39744
Sterimol/B4: 6.60581	Sterimol/L: 15.1992

Surface and Volume Properties
Accessible surface: 616.881	Positive charged surface: 296.344	Negative charged surface: 310.179	Volume: 333.625
Hydrophobic surface: 496.028	Hydrophilic surface: 120.853

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03437994
PUBCHEM-ZINC05905167