MMsINC Database Search


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MMsINC code: MMs02812107

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1ccc(cc1C)C(C(CC)c1cc(C)c(O)cc1)CC

InChI:

InChI=1/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.534 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -5.5341	SlogP: 5.40204	Reactive groups: 0

Topological Properties
Globularity: 0.254523	Sterimol/B1: 2.29358	Sterimol/B2: 2.40513	Sterimol/B3: 6.13563
Sterimol/B4: 7.90101	Sterimol/L: 13.7775

Surface and Volume Properties
Accessible surface: 543.722	Positive charged surface: 370.673	Negative charged surface: 173.05	Volume: 321.75
Hydrophobic surface: 419.978	Hydrophilic surface: 123.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.