MMsINC Database Search


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MMsINC code: MMs03399249

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(C)c1cc(ccc1O)CCC(=O)CCCCCC

InChI:

InChI=1/C16H24O3/c1-3-4-5-6-7-14(17)10-8-13-9-11-15(18)16(12-13)19-2/h9,11-12,18H,3-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6036 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -3.59162	SlogP: 3.87287	Reactive groups: 1

Topological Properties
Globularity: 0.029079	Sterimol/B1: 2.98849	Sterimol/B2: 3.27174	Sterimol/B3: 4.75229
Sterimol/B4: 4.76368	Sterimol/L: 19.3897

Surface and Volume Properties
Accessible surface: 573.052	Positive charged surface: 435.165	Negative charged surface: 137.887	Volume: 282.375
Hydrophobic surface: 464.045	Hydrophilic surface: 109.007

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.