MMsINC Database Search


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MMsINC code: MMs02301634

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4593 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.06276	SlogP: 1.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0241631	Sterimol/B1: 2.63067	Sterimol/B2: 2.68046	Sterimol/B3: 2.70875
Sterimol/B4: 5.30454	Sterimol/L: 13.4801

Surface and Volume Properties
Accessible surface: 397.001	Positive charged surface: 218.544	Negative charged surface: 178.457	Volume: 179
Hydrophobic surface: 307.257	Hydrophilic surface: 89.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.