MMsINC Database Search


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MMsINC code: MMs01463649

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1OCC(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H18ClNO4/c1-13(14-7-3-2-4-8-14)20-17(21)11-24-18(22)12-23-16-10-6-5-9-15(16)19/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0939 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.8454	SlogP: 3.2349	Reactive groups: 1

Topological Properties
Globularity: 0.0272315	Sterimol/B1: 2.21386	Sterimol/B2: 2.23411	Sterimol/B3: 5.24055
Sterimol/B4: 6.70666	Sterimol/L: 20.5915

Surface and Volume Properties
Accessible surface: 638.197	Positive charged surface: 344.245	Negative charged surface: 293.953	Volume: 318.75
Hydrophobic surface: 530.376	Hydrophilic surface: 107.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.