MMsINC Database Search


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MMsINC code: MMs00879061

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCCOC(C)C)=O)c2C)C1

InChI:

InChI=1/C21H24ClNO4/c1-12(2)26-8-9-27-21(25)20-13(3)19-17(23-20)10-14(11-18(19)24)15-6-4-5-7-16(15)22/h4-7,12,14,23H,8-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9231 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -4.28212	SlogP: 4.47099	Reactive groups: 0

Topological Properties
Globularity: 0.0458089	Sterimol/B1: 2.0428	Sterimol/B2: 2.85684	Sterimol/B3: 5.35243
Sterimol/B4: 9.55747	Sterimol/L: 18.3139

Surface and Volume Properties
Accessible surface: 683.678	Positive charged surface: 419.289	Negative charged surface: 264.389	Volume: 368.75
Hydrophobic surface: 537.934	Hydrophilic surface: 145.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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.