MMsINC Database Search


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MMsINC code: MMs01795921

Type: Neutral
Formula: C₂₄H₂₄O₆

SMILES:

O1c2c(C(=O)CC1c1ccccc1)c(OC(=O)C)cc(OC(=O)C)c2CC=C(C)C

InChI:

InChI=1/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.951 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -6.06483	SlogP: 4.84787	Reactive groups: 0

Topological Properties
Globularity: 0.191315	Sterimol/B1: 3.15864	Sterimol/B2: 4.46451	Sterimol/B3: 4.61114
Sterimol/B4: 9.75767	Sterimol/L: 14.9399

Surface and Volume Properties
Accessible surface: 669.508	Positive charged surface: 411.126	Negative charged surface: 258.381	Volume: 391.875
Hydrophobic surface: 559.996	Hydrophilic surface: 109.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.