MMsINC Database Search


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MMsINC code: MMs00658219

Type: Neutral
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCC3OCCC3)=O)c2C)C1

InChI:

InChI=1/C21H22ClNO4/c1-12-19-17(23-20(12)21(25)27-11-16-3-2-8-26-16)9-14(10-18(19)24)13-4-6-15(22)7-5-13/h4-7,14,16,23H,2-3,8-11H2,1H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1589 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -4.18008	SlogP: 4.22499	Reactive groups: 0

Topological Properties
Globularity: 0.0403553	Sterimol/B1: 2.10467	Sterimol/B2: 3.50987	Sterimol/B3: 4.04965
Sterimol/B4: 9.10832	Sterimol/L: 20.1674

Surface and Volume Properties
Accessible surface: 661.507	Positive charged surface: 409.244	Negative charged surface: 252.263	Volume: 357.125
Hydrophobic surface: 547.879	Hydrophilic surface: 113.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.