MMsINC Database Search


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MMsINC code: MMs03610591

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(/C(=N/O)/CCC)c(O)cc1

InChI:

InChI=1/C10H12ClNO2/c1-2-3-9(12-14)8-6-7(11)4-5-10(8)13/h4-6,13-14H,2-3H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4607 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.6017	SlogP: 3.024	Reactive groups: 0

Topological Properties
Globularity: 0.147618	Sterimol/B1: 3.19334	Sterimol/B2: 3.32383	Sterimol/B3: 4.18834
Sterimol/B4: 4.74908	Sterimol/L: 12.6857

Surface and Volume Properties
Accessible surface: 424.613	Positive charged surface: 245.516	Negative charged surface: 179.097	Volume: 198.75
Hydrophobic surface: 298.959	Hydrophilic surface: 125.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.