MMsINC Database Search


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MMsINC code: MMs02557701

Type: Neutral
Formula: C₂₂H₂₁ClO₅

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OC(=O)C(C)(C)C)c3)C2=O)cc1C)C

InChI:

InChI=1/C22H21ClO5/c1-12-8-15(9-13(2)19(12)23)27-18-11-26-17-10-14(6-7-16(17)20(18)24)28-21(25)22(3,4)5/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.718 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -6.31459	SlogP: 5.40384	Reactive groups: 1

Topological Properties
Globularity: 0.0733169	Sterimol/B1: 2.07949	Sterimol/B2: 2.64697	Sterimol/B3: 6.86799
Sterimol/B4: 7.14422	Sterimol/L: 19.2386

Surface and Volume Properties
Accessible surface: 669.374	Positive charged surface: 366.734	Negative charged surface: 302.64	Volume: 368.375
Hydrophobic surface: 551.867	Hydrophilic surface: 117.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.