MMsINC Database Search


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MMsINC code: MMs00967394

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O(CC)c1ccccc1C1CC(=CC(=O)C1C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C24H26O4/c1-4-27-22-9-7-6-8-19(22)20-14-18(17-12-10-16(3)11-13-17)15-21(25)23(20)24(26)28-5-2/h6-13,15,20,23H,4-5,14H2,1-3H3/t20-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0235 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -5.59671	SlogP: 4.71302	Reactive groups: 1

Topological Properties
Globularity: 0.151836	Sterimol/B1: 2.31801	Sterimol/B2: 4.39949	Sterimol/B3: 5.77727
Sterimol/B4: 11.1414	Sterimol/L: 15.7282

Surface and Volume Properties
Accessible surface: 670.752	Positive charged surface: 432.405	Negative charged surface: 238.347	Volume: 380.875
Hydrophobic surface: 563.516	Hydrophilic surface: 107.236

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.