MMsINC Database Search


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MMsINC code: MMs02297165

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

ClCc1ccc(cc1)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C14H18ClNO3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7527 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.07406	SlogP: 2.30207	Reactive groups: 1

Topological Properties
Globularity: 0.0521138	Sterimol/B1: 2.49949	Sterimol/B2: 2.87111	Sterimol/B3: 3.24158
Sterimol/B4: 8.08969	Sterimol/L: 16.1121

Surface and Volume Properties
Accessible surface: 536.945	Positive charged surface: 319.96	Negative charged surface: 216.985	Volume: 270.625
Hydrophobic surface: 368.545	Hydrophilic surface: 168.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.