MMsINC Database Search


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MMsINC code: MMs00533725

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0948 kcal/mol

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

Topological Properties
Globularity: 0.0249041	Sterimol/B1: 2.63755	Sterimol/B2: 2.67568	Sterimol/B3: 3.26129
Sterimol/B4: 5.96123	Sterimol/L: 12.3207

Surface and Volume Properties
Accessible surface: 398.42	Positive charged surface: 218.009	Negative charged surface: 180.411	Volume: 179.375
Hydrophobic surface: 307.131	Hydrophilic surface: 91.289

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.