MMsINC Database Search


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

MMsINC code: MMs02514590

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C1(O)N(CC)C(=O)c2c1cccc2

InChI:

InChI=1/C16H14ClNO2/c1-2-18-15(19)13-5-3-4-6-14(13)16(18,20)11-7-9-12(17)10-8-11/h3-10,20H,2H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5799 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.23024	SlogP: 3.3206	Reactive groups: 0

Topological Properties
Globularity: 0.278252	Sterimol/B1: 2.29577	Sterimol/B2: 2.98509	Sterimol/B3: 4.95806
Sterimol/B4: 8.42586	Sterimol/L: 13.0134

Surface and Volume Properties
Accessible surface: 482.634	Positive charged surface: 237.32	Negative charged surface: 245.314	Volume: 264.625
Hydrophobic surface: 400.862	Hydrophilic surface: 81.772

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.