MMsINC Database Search


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MMsINC code: MMs01245732

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cccc(NC(=O)C(OC(=O)c2cc(OC)ccc2)C)c1C

InChI:

InChI=1/C18H18ClNO4/c1-11-15(19)8-5-9-16(11)20-17(21)12(2)24-18(22)13-6-4-7-14(10-13)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4288 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.03539	SlogP: 3.84102	Reactive groups: 0

Topological Properties
Globularity: 0.026022	Sterimol/B1: 2.78547	Sterimol/B2: 2.97275	Sterimol/B3: 3.20635
Sterimol/B4: 6.73496	Sterimol/L: 20.1446

Surface and Volume Properties
Accessible surface: 602.861	Positive charged surface: 340.533	Negative charged surface: 262.329	Volume: 320
Hydrophobic surface: 510.764	Hydrophilic surface: 92.097

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.