MMsINC Database Search


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MMsINC code: MMs00922203

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(-n2c3c(cc(OCC(OCC)=O)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C21H20ClNO4/c1-4-26-20(25)12-27-17-9-10-19-18(11-17)21(14(3)24)13(2)23(19)16-7-5-15(22)6-8-16/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.122 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.53836	SlogP: 4.73682	Reactive groups: 1

Topological Properties
Globularity: 0.0357161	Sterimol/B1: 3.49507	Sterimol/B2: 3.57208	Sterimol/B3: 5.76893
Sterimol/B4: 7.65502	Sterimol/L: 19.0335

Surface and Volume Properties
Accessible surface: 678.07	Positive charged surface: 371.067	Negative charged surface: 301.875	Volume: 360.25
Hydrophobic surface: 564.109	Hydrophilic surface: 113.961

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.