MMsINC Database Search


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

MMsINC code: MMs01546792

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccccc1C(OC(=O)c1[nH]c(C)c(C(=O)C)c1C)C

InChI:

InChI=1/C17H18ClNO3/c1-9-15(11(3)20)10(2)19-16(9)17(21)22-12(4)13-7-5-6-8-14(13)18/h5-8,12,19H,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2796 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -3.97828	SlogP: 4.50104	Reactive groups: 0

Topological Properties
Globularity: 0.055722	Sterimol/B1: 2.14178	Sterimol/B2: 2.71816	Sterimol/B3: 4.75952
Sterimol/B4: 7.24601	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 570.693	Positive charged surface: 294.261	Negative charged surface: 276.433	Volume: 302.125
Hydrophobic surface: 466.091	Hydrophilic surface: 104.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.