MMsINC Database Search


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MMsINC code: MMs01625625

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccccc1CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C18H18ClNO5/c1-23-15-9-12(18(22)25-3)14(10-16(15)24-2)20-17(21)8-11-6-4-5-7-13(11)19/h4-7,9-10H,8H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.19 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.63312	SlogP: 3.32497	Reactive groups: 0

Topological Properties
Globularity: 0.0585661	Sterimol/B1: 3.02297	Sterimol/B2: 4.79979	Sterimol/B3: 5.012
Sterimol/B4: 7.78691	Sterimol/L: 16.1556

Surface and Volume Properties
Accessible surface: 609.619	Positive charged surface: 428.943	Negative charged surface: 180.676	Volume: 324.625
Hydrophobic surface: 538.149	Hydrophilic surface: 71.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.