MMsINC Database Search


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MMsINC code: MMs02289283

Type: Neutral
Formula: C₁₆H₂₀O₅

SMILES:

O1C(CCCCCC(=O)c2c(CC1=O)cc(O)cc2O)C

InChI:

InChI=1/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1251 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -2.88759	SlogP: 2.71877	Reactive groups: 0

Topological Properties
Globularity: 0.0848035	Sterimol/B1: 2.39736	Sterimol/B2: 2.73484	Sterimol/B3: 3.6541
Sterimol/B4: 7.10171	Sterimol/L: 13.3116

Surface and Volume Properties
Accessible surface: 487.409	Positive charged surface: 344.531	Negative charged surface: 142.878	Volume: 277.75
Hydrophobic surface: 338.009	Hydrophilic surface: 149.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.