MMsINC Database Search


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MMsINC code: MMs01774945

Type: Neutral
Formula: C₂₁H₂₆ClNO₆

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)C(NC(OC(C)(C)C)=O)C(CC)C

InChI:

InChI=1/C21H26ClNO6/c1-7-11(2)18(23-20(26)29-21(4,5)6)19(25)28-16-10-15-13(9-14(16)22)12(3)8-17(24)27-15/h8-11,18H,7H2,1-6H3,(H,23,26)/t11-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.561 kcal/mol

Physical Properties
Molecular Weight: 423.893 g/mol	logS: -6.65884	SlogP: 4.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0497087	Sterimol/B1: 2.28974	Sterimol/B2: 2.40447	Sterimol/B3: 5.3087
Sterimol/B4: 8.77822	Sterimol/L: 18.6605

Surface and Volume Properties
Accessible surface: 683.206	Positive charged surface: 395.754	Negative charged surface: 287.451	Volume: 386.875
Hydrophobic surface: 485.174	Hydrophilic surface: 198.032

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.