MMsINC Database Search


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

MMsINC code: MMs02096881

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)CN1c2c(CCCC1=O)cccc2

InChI:

InChI=1/C17H16ClNO/c18-15-10-8-13(9-11-15)12-19-16-6-2-1-4-14(16)5-3-7-17(19)20/h1-2,4,6,8-11H,3,5,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9433 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.25073	SlogP: 4.47587	Reactive groups: 0

Topological Properties
Globularity: 0.29239	Sterimol/B1: 2.64967	Sterimol/B2: 3.57076	Sterimol/B3: 4.79312
Sterimol/B4: 6.76665	Sterimol/L: 12.8307

Surface and Volume Properties
Accessible surface: 490.44	Positive charged surface: 261.244	Negative charged surface: 229.196	Volume: 274
Hydrophobic surface: 456.039	Hydrophilic surface: 34.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.