MMsINC Database Search


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MMsINC code: MMs01451076

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cccc(C)c2C)C)ccc1

InChI:

InChI=1/C18H18ClNO3/c1-11-6-4-9-16(12(11)2)18(22)23-13(3)17(21)20-15-8-5-7-14(19)10-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5585 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.77238	SlogP: 4.14084	Reactive groups: 0

Topological Properties
Globularity: 0.0430981	Sterimol/B1: 3.58778	Sterimol/B2: 3.85349	Sterimol/B3: 4.62941
Sterimol/B4: 5.02134	Sterimol/L: 18.603

Surface and Volume Properties
Accessible surface: 592.19	Positive charged surface: 308.014	Negative charged surface: 284.176	Volume: 312.875
Hydrophobic surface: 513.702	Hydrophilic surface: 78.488

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.