MMsINC Database Search


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MMsINC code: MMs03495682

Type: Neutral
Formula: C₂₀H₂₀O₈

SMILES:

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

InChI:

InChI=1/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8413 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -2.9382	SlogP: 1.9644	Reactive groups: 0

Topological Properties
Globularity: 0.042375	Sterimol/B1: 2.20717	Sterimol/B2: 3.89787	Sterimol/B3: 5.40527
Sterimol/B4: 5.56958	Sterimol/L: 19.8961

Surface and Volume Properties
Accessible surface: 625.036	Positive charged surface: 405.104	Negative charged surface: 219.932	Volume: 339.375
Hydrophobic surface: 304.705	Hydrophilic surface: 320.331

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.