MMsINC Database Search


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MMsINC code: MMs03695581

Type: Neutral
Formula: C₁₇H₂₈O₃

SMILES:

Oc1cc(cc(O)c1)CCCCCCCC(O)CCC

InChI:

InChI=1/C17H28O3/c1-2-8-15(18)10-7-5-3-4-6-9-14-11-16(19)13-17(20)12-14/h11-13,15,18-20H,2-10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4692 kcal/mol

Physical Properties
Molecular Weight: 280.408 g/mol	logS: -4.31554	SlogP: 4.14187	Reactive groups: 0

Topological Properties
Globularity: 0.0286978	Sterimol/B1: 3.01715	Sterimol/B2: 3.37593	Sterimol/B3: 3.82857
Sterimol/B4: 4.47483	Sterimol/L: 20.8598

Surface and Volume Properties
Accessible surface: 609.714	Positive charged surface: 454.087	Negative charged surface: 155.627	Volume: 306.25
Hydrophobic surface: 446.366	Hydrophilic surface: 163.348

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