MMsINC Database Search


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MMsINC code: MMs01246052

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C18H18ClNO3/c1-12(2)15-5-3-4-6-16(15)20-17(21)11-23-18(22)13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2241 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.68824	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0305895	Sterimol/B1: 2.47308	Sterimol/B2: 2.5468	Sterimol/B3: 4.70593
Sterimol/B4: 7.17369	Sterimol/L: 18.2141

Surface and Volume Properties
Accessible surface: 598.728	Positive charged surface: 318.141	Negative charged surface: 280.587	Volume: 313.875
Hydrophobic surface: 487.555	Hydrophilic surface: 111.173

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.