MMsINC Database Search


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MMsINC code: MMs02896544

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CC

InChI:

InChI=1/C16H22O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3,5-6,9-10,14,18H,2,4,7-8,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.468 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -4.06565	SlogP: 3.3291	Reactive groups: 0

Topological Properties
Globularity: 0.170636	Sterimol/B1: 2.52261	Sterimol/B2: 3.35217	Sterimol/B3: 4.16265
Sterimol/B4: 8.82905	Sterimol/L: 13.2083

Surface and Volume Properties
Accessible surface: 508.392	Positive charged surface: 355.713	Negative charged surface: 152.678	Volume: 271.75
Hydrophobic surface: 444.941	Hydrophilic surface: 63.451

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.