MMsINC Database Search


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MMsINC code: MMs01797578

Type: Neutral
Formula: C₂₁H₂₃ClO₅

SMILES:

Clc1cc(c2OCOCc2c1)C(C(C(=O)c1ccc(OCC)cc1O)C)C

InChI:

InChI=1/C21H23ClO5/c1-4-26-16-5-6-17(19(23)9-16)20(24)13(3)12(2)18-8-15(22)7-14-10-25-11-27-21(14)18/h5-9,12-13,23H,4,10-11H2,1-3H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6405 kcal/mol

Physical Properties
Molecular Weight: 390.863 g/mol	logS: -4.88892	SlogP: 5.1997	Reactive groups: 0

Topological Properties
Globularity: 0.070333	Sterimol/B1: 3.42912	Sterimol/B2: 4.61816	Sterimol/B3: 4.65335
Sterimol/B4: 6.63065	Sterimol/L: 18.3698

Surface and Volume Properties
Accessible surface: 644.548	Positive charged surface: 398.501	Negative charged surface: 246.047	Volume: 361.5
Hydrophobic surface: 471.674	Hydrophilic surface: 172.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.