MMsINC Database Search


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MMsINC code: MMs02843599

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C(=O)C(C(O)c1ccccc1)(CC)CC)CC

InChI:

InChI=1/C15H22O3/c1-4-15(5-2,14(17)18-6-3)13(16)12-10-8-7-9-11-12/h7-11,13,16H,4-6H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3972 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.20718	SlogP: 3.185	Reactive groups: 0

Topological Properties
Globularity: 0.137933	Sterimol/B1: 2.24528	Sterimol/B2: 2.46538	Sterimol/B3: 5.58559
Sterimol/B4: 6.2696	Sterimol/L: 14.7422

Surface and Volume Properties
Accessible surface: 473.269	Positive charged surface: 299.692	Negative charged surface: 173.577	Volume: 260.125
Hydrophobic surface: 362.491	Hydrophilic surface: 110.778

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.