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MMsINC code: MMs03127446

Type: Neutral
Formula: C₁₆H₂₄O₄

SMILES:

O(CCCCCC)c1ccc(cc1)C(O)CCC(O)=O

InChI:

InChI=1/C16H24O4/c1-2-3-4-5-12-20-14-8-6-13(7-9-14)15(17)10-11-16(18)19/h6-9,15,17H,2-5,10-12H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4597 kcal/mol

Physical Properties
Molecular Weight: 280.364 g/mol	logS: -3.36045	SlogP: 3.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0324991	Sterimol/B1: 2.81936	Sterimol/B2: 3.38476	Sterimol/B3: 4.18212
Sterimol/B4: 5.15873	Sterimol/L: 20.6378

Surface and Volume Properties
Accessible surface: 586.104	Positive charged surface: 405.39	Negative charged surface: 180.714	Volume: 289.125
Hydrophobic surface: 421.53	Hydrophilic surface: 164.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03127447
PUBCHEM-ZINC04517787