MMsINC Database Search


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MMsINC code: MMs03457273

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

Clc1ccccc1CNC(=O)CC

InChI:

InChI=1/C10H12ClNO/c1-2-10(13)12-7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9638 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.47443	SlogP: 2.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0716464	Sterimol/B1: 2.9555	Sterimol/B2: 3.61342	Sterimol/B3: 3.77258
Sterimol/B4: 4.41	Sterimol/L: 13.3631

Surface and Volume Properties
Accessible surface: 410.121	Positive charged surface: 230.762	Negative charged surface: 179.358	Volume: 190.375
Hydrophobic surface: 340.546	Hydrophilic surface: 69.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.