MMsINC Database Search


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MMsINC code: MMs03375101

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

Oc1c2c(cc(C\C(=C\C)\CC)c1C(O)=O)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C21H18O7/c1-3-9(4-2)5-10-6-12-17(19(25)15(10)21(27)28)20(26)16-13(18(12)24)7-11(22)8-14(16)23/h3,6-8,22-23,25H,4-5H2,1-2H3,(H,27,28)/b9-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.343 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -5.41618	SlogP: 3.17577	Reactive groups: 0

Topological Properties
Globularity: 0.0973566	Sterimol/B1: 2.24537	Sterimol/B2: 2.44432	Sterimol/B3: 6.52777
Sterimol/B4: 7.95375	Sterimol/L: 15.1502

Surface and Volume Properties
Accessible surface: 602.021	Positive charged surface: 368.665	Negative charged surface: 233.356	Volume: 340.25
Hydrophobic surface: 295.331	Hydrophilic surface: 306.69

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03375102
PUBCHEM-ZINC05761759