MMsINC Database Search


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MMsINC code: MMs02201401

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O1CC(COC1c1ccc(O)cc1)CCCCCC

InChI:

InChI=1/C16H24O3/c1-2-3-4-5-6-13-11-18-16(19-12-13)14-7-9-15(17)10-8-14/h7-10,13,16-17H,2-6,11-12H2,1H3/t13-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.173 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.29098	SlogP: 4.1197	Reactive groups: 0

Topological Properties
Globularity: 0.0362531	Sterimol/B1: 2.5738	Sterimol/B2: 2.70643	Sterimol/B3: 3.7302
Sterimol/B4: 5.55237	Sterimol/L: 19.4378

Surface and Volume Properties
Accessible surface: 554.238	Positive charged surface: 412.848	Negative charged surface: 141.39	Volume: 280.25
Hydrophobic surface: 469.31	Hydrophilic surface: 84.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.