MMsINC Database Search


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

MMsINC code: MMs01513915

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C17H12ClNO3/c18-12-5-3-4-11(8-12)17(21)22-10-16(20)14-9-19-15-7-2-1-6-13(14)15/h1-9,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0934 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.89005	SlogP: 3.861	Reactive groups: 0

Topological Properties
Globularity: 0.00232735	Sterimol/B1: 2.37346	Sterimol/B2: 2.37666	Sterimol/B3: 3.43966
Sterimol/B4: 6.26016	Sterimol/L: 17.4415

Surface and Volume Properties
Accessible surface: 548.377	Positive charged surface: 252.265	Negative charged surface: 290.269	Volume: 283.375
Hydrophobic surface: 433.673	Hydrophilic surface: 114.704

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