MMsINC Database Search


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MMsINC code: MMs00725138

Type: Neutral
Formula: C₂₃H₂₅ClO₅

SMILES:

Clc1ccc(cc1)C(C(C(=O)c1ccccc1)C(C)C)C(C(OC)=O)C(OC)=O

InChI:

InChI=1/C23H25ClO5/c1-14(2)18(21(25)16-8-6-5-7-9-16)19(15-10-12-17(24)13-11-15)20(22(26)28-3)23(27)29-4/h5-14,18-20H,1-4H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.581 kcal/mol

Physical Properties
Molecular Weight: 416.901 g/mol	logS: -5.81496	SlogP: 4.5409	Reactive groups: 0

Topological Properties
Globularity: 0.288845	Sterimol/B1: 2.99652	Sterimol/B2: 3.82802	Sterimol/B3: 5.95831
Sterimol/B4: 8.30115	Sterimol/L: 14.5911

Surface and Volume Properties
Accessible surface: 629.152	Positive charged surface: 388.825	Negative charged surface: 240.327	Volume: 390
Hydrophobic surface: 538.906	Hydrophilic surface: 90.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.