MMsINC Database Search


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MMsINC code: MMs01608131

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OC)=O)cc1CC

InChI:

InChI=1/C18H18ClNO4/c1-3-12-10-15(8-9-16(12)19)24-11-17(21)20-14-6-4-13(5-7-14)18(22)23-2/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9634 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.2234	SlogP: 3.70647	Reactive groups: 0

Topological Properties
Globularity: 0.0127302	Sterimol/B1: 2.13098	Sterimol/B2: 2.37939	Sterimol/B3: 3.40441
Sterimol/B4: 6.58802	Sterimol/L: 20.213

Surface and Volume Properties
Accessible surface: 625.854	Positive charged surface: 376.67	Negative charged surface: 249.184	Volume: 321.5
Hydrophobic surface: 508.532	Hydrophilic surface: 117.322

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.