MMsINC Database Search


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MMsINC code: MMs03918689

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

Oc1cc(O)cc(O)c1\C=C/C=C\C=C1C(=O)CC(=O)CC1=O

InChI:

InChI=1/C17H14O6/c18-10-6-14(20)12(15(21)7-10)4-2-1-3-5-13-16(22)8-11(19)9-17(13)23/h1-7,18,20-21H,8-9H2/b3-1-,4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.632 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.64672	SlogP: 1.8003	Reactive groups: 1

Topological Properties
Globularity: 0.0439901	Sterimol/B1: 2.58039	Sterimol/B2: 3.30252	Sterimol/B3: 3.5489
Sterimol/B4: 5.69716	Sterimol/L: 16.3869

Surface and Volume Properties
Accessible surface: 533.817	Positive charged surface: 301.336	Negative charged surface: 232.481	Volume: 275.75
Hydrophobic surface: 285.81	Hydrophilic surface: 248.007

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.