MMsINC Database Search


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MMsINC code: MMs02755311

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

O(C(=O)C(C)c1ccc(cc1)CC(C)C)c1ccc(cc1C)C

InChI:

InChI=1/C21H26O2/c1-14(2)12-18-7-9-19(10-8-18)17(5)21(22)23-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.329 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.41615	SlogP: 5.21101	Reactive groups: 0

Topological Properties
Globularity: 0.095013	Sterimol/B1: 2.36492	Sterimol/B2: 3.80611	Sterimol/B3: 4.43659
Sterimol/B4: 6.44476	Sterimol/L: 18.7032

Surface and Volume Properties
Accessible surface: 618.359	Positive charged surface: 397.097	Negative charged surface: 221.262	Volume: 336.875
Hydrophobic surface: 544.612	Hydrophilic surface: 73.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.