MMsINC Database Search


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

MMsINC code: MMs00607951

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1cc(ccc1C)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C18H14ClNO3/c1-11-7-8-12(9-15(11)19)17(21)20-10-14(18(22)23-2)13-5-3-4-6-16(13)20/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1457 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -5.00049	SlogP: 4.07822	Reactive groups: 0

Topological Properties
Globularity: 0.117557	Sterimol/B1: 3.60189	Sterimol/B2: 4.32291	Sterimol/B3: 5.95255
Sterimol/B4: 6.67819	Sterimol/L: 15.5494

Surface and Volume Properties
Accessible surface: 554.325	Positive charged surface: 289.273	Negative charged surface: 260.57	Volume: 300.25
Hydrophobic surface: 473.02	Hydrophilic surface: 81.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.