MMsINC Database Search


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MMsINC code: MMs01484136

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NCCc2ccccc2)=O)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4049 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.55322	SlogP: 2.86427	Reactive groups: 0

Topological Properties
Globularity: 0.0249042	Sterimol/B1: 2.5753	Sterimol/B2: 3.61591	Sterimol/B3: 3.61986
Sterimol/B4: 8.31452	Sterimol/L: 19.4259

Surface and Volume Properties
Accessible surface: 640.416	Positive charged surface: 384.842	Negative charged surface: 255.574	Volume: 322.875
Hydrophobic surface: 550.775	Hydrophilic surface: 89.641

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.