MMsINC Database Search


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MMsINC code: MMs02248721

Type: Neutral
Formula: C₂₄H₂₆O₃

SMILES:

O(C(OCc1ccccc1)(C(O)(C)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H26O3/c1-23(2,25)24(22-16-10-5-11-17-22,26-18-20-12-6-3-7-13-20)27-19-21-14-8-4-9-15-21/h3-17,25H,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.305 kcal/mol

Physical Properties
Molecular Weight: 362.469 g/mol	logS: -5.68736	SlogP: 5.8882	Reactive groups: 0

Topological Properties
Globularity: 0.266889	Sterimol/B1: 2.41436	Sterimol/B2: 3.58401	Sterimol/B3: 6.82767
Sterimol/B4: 9.03036	Sterimol/L: 14.7278

Surface and Volume Properties
Accessible surface: 618.646	Positive charged surface: 344.148	Negative charged surface: 274.499	Volume: 374.25
Hydrophobic surface: 551	Hydrophilic surface: 67.646

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

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Ions/Tautomers related molecules: no related molecules available.