MMsINC Database Search


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MMsINC code: MMs01215186

Type: Neutral
Formula: C₂₀H₂₄ClNO₄

SMILES:

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

InChI:

InChI=1/C20H24ClNO4/c1-6-22-13(4)17(12(3)18(22)20(24)25-7-2)19(23)14(5)26-16-10-8-15(21)9-11-16/h8-11,14H,6-7H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1602 kcal/mol

Physical Properties
Molecular Weight: 377.868 g/mol	logS: -4.59617	SlogP: 4.87154	Reactive groups: 0

Topological Properties
Globularity: 0.0664865	Sterimol/B1: 3.03267	Sterimol/B2: 3.39352	Sterimol/B3: 4.40983
Sterimol/B4: 6.59009	Sterimol/L: 18.8017

Surface and Volume Properties
Accessible surface: 643.676	Positive charged surface: 360.298	Negative charged surface: 283.378	Volume: 363.625
Hydrophobic surface: 519.136	Hydrophilic surface: 124.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.