MMsINC Database Search


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MMsINC code: MMs00720536

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1ccccc1OCC(=O)NCCO

InChI:

InChI=1/C10H12ClNO3/c11-8-3-1-2-4-9(8)15-7-10(14)12-5-6-13/h1-4,13H,5-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.139 kcal/mol

Physical Properties
Molecular Weight: 229.663 g/mol	logS: -2.13958	SlogP: 0.8273	Reactive groups: 0

Topological Properties
Globularity: 0.0174974	Sterimol/B1: 2.48471	Sterimol/B2: 2.55139	Sterimol/B3: 2.82982
Sterimol/B4: 6.49632	Sterimol/L: 14.7182

Surface and Volume Properties
Accessible surface: 449.087	Positive charged surface: 268.084	Negative charged surface: 181.003	Volume: 204.25
Hydrophobic surface: 345.809	Hydrophilic surface: 103.278

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.