MMsINC Database Search


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MMsINC code: MMs00698230

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OCCC)=O)cc1C

InChI:

InChI=1/C19H20ClNO4/c1-3-10-24-19(23)14-4-6-15(7-5-14)21-18(22)12-25-16-8-9-17(20)13(2)11-16/h4-9,11H,3,10,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5398 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.23716	SlogP: 4.23272	Reactive groups: 0

Topological Properties
Globularity: 0.0110158	Sterimol/B1: 2.59744	Sterimol/B2: 3.41131	Sterimol/B3: 3.83962
Sterimol/B4: 4.25174	Sterimol/L: 23.3799

Surface and Volume Properties
Accessible surface: 655.291	Positive charged surface: 382.802	Negative charged surface: 272.489	Volume: 340.25
Hydrophobic surface: 542.075	Hydrophilic surface: 113.216

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.