MMsINC Database Search


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MMsINC code: MMs00699774

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1c2cc(OC(C(OC)=O)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C16H16O5/c1-9(15(17)19-2)20-10-6-7-12-11-4-3-5-13(11)16(18)21-14(12)8-10/h6-9H,3-5H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7265 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -4.31729	SlogP: 2.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0428577	Sterimol/B1: 2.23627	Sterimol/B2: 4.11698	Sterimol/B3: 4.94192
Sterimol/B4: 5.27584	Sterimol/L: 16.8344

Surface and Volume Properties
Accessible surface: 515.542	Positive charged surface: 347.537	Negative charged surface: 168.005	Volume: 266.25
Hydrophobic surface: 391.121	Hydrophilic surface: 124.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.