MMsINC Database Search


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MMsINC code: MMs02844104

Type: Neutral
Formula: C₉H₁₀ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C9H10ClNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0402 kcal/mol

Physical Properties
Molecular Weight: 183.638 g/mol	logS: -2.27266	SlogP: 2.2425	Reactive groups: 0

Topological Properties
Globularity: 0.107635	Sterimol/B1: 2.34728	Sterimol/B2: 3.61742	Sterimol/B3: 3.62257
Sterimol/B4: 4.06622	Sterimol/L: 13.2968

Surface and Volume Properties
Accessible surface: 389.973	Positive charged surface: 197.162	Negative charged surface: 192.81	Volume: 174.25
Hydrophobic surface: 329.236	Hydrophilic surface: 60.737

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.