MMsINC Database Search


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

MMsINC code: MMs03955967

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1C(O)=O

InChI:

InChI=1/C19H18ClNO3/c1-12(2)14-6-3-13(4-7-14)5-10-18(22)21-15-8-9-17(20)16(11-15)19(23)24/h3-12H,1-2H3,(H,21,22)(H,23,24)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5685 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -6.06874	SlogP: 4.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0249995	Sterimol/B1: 2.03688	Sterimol/B2: 4.65842	Sterimol/B3: 4.79835
Sterimol/B4: 4.83977	Sterimol/L: 19.7427

Surface and Volume Properties
Accessible surface: 613.034	Positive charged surface: 330.71	Negative charged surface: 282.324	Volume: 322.25
Hydrophobic surface: 440.7	Hydrophilic surface: 172.334

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03955968
VITASM-ZINC04679938