MMsINC Database Search


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MMsINC code: MMs00967390

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)=81.3147 kcal/mol

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

Topological Properties
Globularity: 0.199278	Sterimol/B1: 1.969	Sterimol/B2: 2.41074	Sterimol/B3: 8.73442
Sterimol/B4: 9.53126	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 684.561	Positive charged surface: 449.069	Negative charged surface: 235.492	Volume: 384.375
Hydrophobic surface: 590.739	Hydrophilic surface: 93.822

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.