MMsINC Database Search


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MMsINC code: MMs02215032

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(C(=O)c1ccccc1O)C1CC(CC(C1)C)(C)C

InChI:

InChI=1/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6826 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -4.42146	SlogP: 3.7638	Reactive groups: 0

Topological Properties
Globularity: 0.179549	Sterimol/B1: 2.24871	Sterimol/B2: 2.40078	Sterimol/B3: 5.699
Sterimol/B4: 6.40778	Sterimol/L: 13.2542

Surface and Volume Properties
Accessible surface: 491.635	Positive charged surface: 330.777	Negative charged surface: 160.857	Volume: 269.125
Hydrophobic surface: 377.696	Hydrophilic surface: 113.939

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

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Ions/Tautomers related molecules: no related molecules available.