MMsINC Database Search


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MMsINC code: MMs01319525

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2cc(C)c(cc2)C)=O)cc1

InChI:

InChI=1/C18H18ClNO4/c1-12-3-6-15(9-13(12)2)20-17(21)10-24-18(22)11-23-16-7-4-14(19)5-8-16/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4733 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.52199	SlogP: 3.51754	Reactive groups: 1

Topological Properties
Globularity: 0.0122006	Sterimol/B1: 2.54226	Sterimol/B2: 2.76804	Sterimol/B3: 3.16868
Sterimol/B4: 5.64144	Sterimol/L: 21.3224

Surface and Volume Properties
Accessible surface: 634.728	Positive charged surface: 345.445	Negative charged surface: 289.283	Volume: 319.625
Hydrophobic surface: 534.137	Hydrophilic surface: 100.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.