MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02266981

Type: Neutral
Formula: C₂₄H₂₅ClO₅

SMILES:

Clc1c(O)c(c2OC(=O)c3c(Oc2c1/C(=C\C)/C)c(C)c(OC)cc3/C(=C/C)/C
)C

InChI:

InChI=1/C24H25ClO5/c1-8-11(3)15-10-16(28-7)13(5)21-18(15)24(27)30-22-14(6)20(26)19(25)17(12(4)9-2)23(22)29-21/h8-10,26H,1-7H3/b11-8+,12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.097 kcal/mol

Physical Properties
Molecular Weight: 428.912 g/mol	logS: -7.58134	SlogP: 6.84234	Reactive groups: 0

Topological Properties
Globularity: 0.11978	Sterimol/B1: 2.8459	Sterimol/B2: 5.27397	Sterimol/B3: 5.28708
Sterimol/B4: 7.71504	Sterimol/L: 15.4362

Surface and Volume Properties
Accessible surface: 658.346	Positive charged surface: 427.6	Negative charged surface: 230.746	Volume: 404.875
Hydrophobic surface: 572.226	Hydrophilic surface: 86.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.