MMsINC Database Search


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

MMsINC code: MMs03215866

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Clc1cc2N(c3c(CCc2cc1)cccc3)C(=O)C

InChI:

InChI=1/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.025 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.26539	SlogP: 4.12314	Reactive groups: 0

Topological Properties
Globularity: 0.19329	Sterimol/B1: 2.35712	Sterimol/B2: 2.42985	Sterimol/B3: 4.90217
Sterimol/B4: 6.80898	Sterimol/L: 12.5188

Surface and Volume Properties
Accessible surface: 464.221	Positive charged surface: 233.705	Negative charged surface: 230.516	Volume: 253.75
Hydrophobic surface: 435.555	Hydrophilic surface: 28.666

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.