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MMsINC code: MMs02311800

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

ClCC(=O)Nc1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C12H14ClNO3/c1-8(2)17-12(16)9-4-3-5-10(6-9)14-11(15)7-13/h3-6,8H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8726 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.3884	SlogP: 2.4291	Reactive groups: 1

Topological Properties
Globularity: 0.0429291	Sterimol/B1: 2.44198	Sterimol/B2: 4.07274	Sterimol/B3: 5.1503
Sterimol/B4: 5.42163	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 490.323	Positive charged surface: 278.682	Negative charged surface: 211.641	Volume: 235.625
Hydrophobic surface: 301.494	Hydrophilic surface: 188.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.