MMsINC Database Search


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MMsINC code: MMs01584708

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1ccccc1OC)C

InChI:

InChI=1/C18H18ClNO4/c1-12(13-7-3-5-9-15(13)19)20-17(21)11-24-18(22)14-8-4-6-10-16(14)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2773 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.81896	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0312163	Sterimol/B1: 2.19357	Sterimol/B2: 3.43809	Sterimol/B3: 5.00147
Sterimol/B4: 6.40366	Sterimol/L: 17.8695

Surface and Volume Properties
Accessible surface: 612.551	Positive charged surface: 354.605	Negative charged surface: 257.946	Volume: 320.5
Hydrophobic surface: 520.815	Hydrophilic surface: 91.736

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.