MMsINC Database Search


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MMsINC code: MMs02557705

Type: Neutral
Formula: C₂₃H₂₃ClO₆

SMILES:

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

InChI:

InChI=1/C23H23ClO6/c1-13(2)10-29-21(25)12-27-16-5-6-18-19(9-16)28-11-20(23(18)26)30-17-7-14(3)22(24)15(4)8-17/h5-9,11,13H,10,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.753 kcal/mol

Physical Properties
Molecular Weight: 430.884 g/mol	logS: -6.54506	SlogP: 5.03034	Reactive groups: 1

Topological Properties
Globularity: 0.0326437	Sterimol/B1: 2.03298	Sterimol/B2: 3.1156	Sterimol/B3: 5.18869
Sterimol/B4: 6.60223	Sterimol/L: 23.6537

Surface and Volume Properties
Accessible surface: 729.432	Positive charged surface: 424.124	Negative charged surface: 305.308	Volume: 396.75
Hydrophobic surface: 601.887	Hydrophilic surface: 127.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.