MMsINC Database Search


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MMsINC code: MMs01214515

Type: Neutral
Formula: C₁₈H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(=O)c2c(C)c(n(C)c2C)C(OCC)=O)cc1

InChI:

InChI=1/C18H20ClNO4/c1-5-23-18(22)17-11(2)16(12(3)20(17)4)15(21)10-24-14-8-6-13(19)7-9-14/h6-9H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4963 kcal/mol

Physical Properties
Molecular Weight: 349.814 g/mol	logS: -3.94175	SlogP: 4.09294	Reactive groups: 0

Topological Properties
Globularity: 0.069842	Sterimol/B1: 3.4483	Sterimol/B2: 3.92383	Sterimol/B3: 5.33188
Sterimol/B4: 5.35377	Sterimol/L: 19.6839

Surface and Volume Properties
Accessible surface: 623.371	Positive charged surface: 356.792	Negative charged surface: 266.579	Volume: 330.125
Hydrophobic surface: 524.987	Hydrophilic surface: 98.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.