MMsINC Database Search


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MMsINC code: MMs01557325

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)COC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C18H18ClNO3/c1-12-4-3-5-15(10-12)18(22)23-11-17(21)20-13(2)14-6-8-16(19)9-7-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7083 kcal/mol

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

Topological Properties
Globularity: 0.0330077	Sterimol/B1: 2.97807	Sterimol/B2: 3.45409	Sterimol/B3: 3.99347
Sterimol/B4: 5.53111	Sterimol/L: 20.1888

Surface and Volume Properties
Accessible surface: 614.649	Positive charged surface: 321.248	Negative charged surface: 293.401	Volume: 316.625
Hydrophobic surface: 517.011	Hydrophilic surface: 97.638

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.