MMsINC Database Search


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MMsINC code: MMs00622329

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C=C(OC(=O)C)C1(C)C)c1OC(=O)C=Cc1cc2

InChI:

InChI=1/C16H14O5/c1-9(17)19-13-8-11-12(21-16(13,2)3)6-4-10-5-7-14(18)20-15(10)11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7264 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.49357	SlogP: 2.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0612805	Sterimol/B1: 3.19903	Sterimol/B2: 3.26145	Sterimol/B3: 3.48681
Sterimol/B4: 6.89056	Sterimol/L: 13.9416

Surface and Volume Properties
Accessible surface: 490.099	Positive charged surface: 282.163	Negative charged surface: 207.936	Volume: 259.5
Hydrophobic surface: 363.091	Hydrophilic surface: 127.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.