MMsINC Database Search


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MMsINC code: MMs01737827

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OCC)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C15H16O5/c1-4-19-10-5-6-11-9(2)12(8-14(16)18-3)15(17)20-13(11)7-10/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6171 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.77867	SlogP: 2.3409	Reactive groups: 1

Topological Properties
Globularity: 0.0561144	Sterimol/B1: 3.09891	Sterimol/B2: 3.93996	Sterimol/B3: 4.09448
Sterimol/B4: 4.45366	Sterimol/L: 17.4734

Surface and Volume Properties
Accessible surface: 507.606	Positive charged surface: 341.66	Negative charged surface: 165.946	Volume: 258.375
Hydrophobic surface: 392.954	Hydrophilic surface: 114.652

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.