MMsINC Database Search


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MMsINC code: MMs01557327

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C18H18ClNO3/c1-12-5-3-7-15(9-12)18(22)23-11-17(21)20-13(2)14-6-4-8-16(19)10-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4798 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.2425	SlogP: 3.77812	Reactive groups: 0

Topological Properties
Globularity: 0.0330642	Sterimol/B1: 3.44407	Sterimol/B2: 4.02244	Sterimol/B3: 4.14125
Sterimol/B4: 5.54969	Sterimol/L: 19.1427

Surface and Volume Properties
Accessible surface: 613.277	Positive charged surface: 320.947	Negative charged surface: 292.33	Volume: 315.5
Hydrophobic surface: 516.094	Hydrophilic surface: 97.183

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.