MMsINC Database Search


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MMsINC code: MMs00636248

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1COC(=O)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C18H18ClNO3/c1-12(2)17(21)20-15-8-5-7-13(10-15)18(22)23-11-14-6-3-4-9-16(14)19/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)=69.719 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.88179	SlogP: 4.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0212493	Sterimol/B1: 2.54571	Sterimol/B2: 3.62718	Sterimol/B3: 4.14922
Sterimol/B4: 7.26444	Sterimol/L: 18.1928

Surface and Volume Properties
Accessible surface: 592.042	Positive charged surface: 317.078	Negative charged surface: 274.964	Volume: 312
Hydrophobic surface: 479.887	Hydrophilic surface: 112.155

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.