MMsINC Database Search


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MMsINC code: MMs00587266

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C15H16O5/c1-3-19-14(17)7-6-12-9(2)11-5-4-10(16)8-13(11)20-15(12)18/h4-5,8,16H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3413 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.24826	SlogP: 2.428	Reactive groups: 1

Topological Properties
Globularity: 0.0484547	Sterimol/B1: 2.22631	Sterimol/B2: 4.07884	Sterimol/B3: 4.49969
Sterimol/B4: 4.59418	Sterimol/L: 17.5787

Surface and Volume Properties
Accessible surface: 508.301	Positive charged surface: 318	Negative charged surface: 190.301	Volume: 258.25
Hydrophobic surface: 339.818	Hydrophilic surface: 168.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.