MMsINC Database Search


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MMsINC code: MMs03760445

Type: Neutral
Formula: C₁₆H₂₀O₅

SMILES:

O1c2c(ccc(OCC(O)COC(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C16H20O5/c1-10(2)19-8-12(17)9-20-13-4-5-14-11(3)6-16(18)21-15(14)7-13/h4-7,10,12,17H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5496 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -3.7463	SlogP: 2.1736	Reactive groups: 0

Topological Properties
Globularity: 0.0288343	Sterimol/B1: 1.97509	Sterimol/B2: 3.47883	Sterimol/B3: 3.48491
Sterimol/B4: 6.34723	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 566.854	Positive charged surface: 360.451	Negative charged surface: 206.403	Volume: 285.375
Hydrophobic surface: 405.026	Hydrophilic surface: 161.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.