MMsINC Database Search


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MMsINC code: MMs03496069

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(CC(O)C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H22O2/c1-14(19)13-20-17-11-9-16(10-12-17)18(2,3)15-7-5-4-6-8-15/h4-12,14,19H,13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4901 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.70675	SlogP: 3.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0918908	Sterimol/B1: 3.28743	Sterimol/B2: 4.37866	Sterimol/B3: 4.42804
Sterimol/B4: 4.76477	Sterimol/L: 16.3834

Surface and Volume Properties
Accessible surface: 533.545	Positive charged surface: 342.933	Negative charged surface: 190.612	Volume: 289.625
Hydrophobic surface: 430.326	Hydrophilic surface: 103.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.