MMsINC Database Search


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MMsINC code: MMs01198035

Type: Neutral
Formula: C₁₉H₂₂ClNO₄

SMILES:

Clc1cc(OCC(=O)c2c(C)c(n(CC)c2C)C(OCC)=O)ccc1

InChI:

InChI=1/C19H22ClNO4/c1-5-21-13(4)17(12(3)18(21)19(23)24-6-2)16(22)11-25-15-9-7-8-14(20)10-15/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1974 kcal/mol

Physical Properties
Molecular Weight: 363.841 g/mol	logS: -4.26896	SlogP: 4.48304	Reactive groups: 0

Topological Properties
Globularity: 0.0739928	Sterimol/B1: 2.4839	Sterimol/B2: 3.763	Sterimol/B3: 5.99541
Sterimol/B4: 6.78262	Sterimol/L: 18.7928

Surface and Volume Properties
Accessible surface: 643.049	Positive charged surface: 360.535	Negative charged surface: 282.514	Volume: 344.75
Hydrophobic surface: 529.81	Hydrophilic surface: 113.239

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.