MMsINC Database Search


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MMsINC code: MMs01354951

Type: Neutral
Formula: C₂₅H₂₆O₂

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)c1cc(ccc1C(C)(C)C)C

InChI:

InChI=1/C25H26O2/c1-18-10-15-22(25(2,3)4)23(16-18)27-24(26)17-19-11-13-21(14-12-19)20-8-6-5-7-9-20/h5-16H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.171 kcal/mol

Physical Properties
Molecular Weight: 358.481 g/mol	logS: -8.16684	SlogP: 6.10759	Reactive groups: 0

Topological Properties
Globularity: 0.0808264	Sterimol/B1: 1.969	Sterimol/B2: 3.07854	Sterimol/B3: 5.06677
Sterimol/B4: 8.96106	Sterimol/L: 17.6803

Surface and Volume Properties
Accessible surface: 649.361	Positive charged surface: 377.565	Negative charged surface: 260.407	Volume: 379
Hydrophobic surface: 592.753	Hydrophilic surface: 56.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.