MMsINC Database Search


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MMsINC code: MMs02381783

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1ccc(cc1)C(C(C(C)c1ccc(O)cc1)CC)CC

InChI:

InChI=1/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3/t14-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.128 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.2436	SlogP: 5.4213	Reactive groups: 0

Topological Properties
Globularity: 0.151361	Sterimol/B1: 2.25629	Sterimol/B2: 3.45381	Sterimol/B3: 3.99717
Sterimol/B4: 7.96677	Sterimol/L: 14.1644

Surface and Volume Properties
Accessible surface: 537.274	Positive charged surface: 361.817	Negative charged surface: 175.457	Volume: 313.875
Hydrophobic surface: 387.592	Hydrophilic surface: 149.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.