MMsINC Database Search


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MMsINC code: MMs02403106

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

o1c2c(c(C)c1C/C(/O)=C/C(=O)C)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H18O6/c1-7(18)5-11(20)6-12-8(2)13-15(21)9(3)16(22)14(10(4)19)17(13)23-12/h5,20-22H,6H2,1-4H3/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9746 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.44608	SlogP: 3.23681	Reactive groups: 1

Topological Properties
Globularity: 0.112335	Sterimol/B1: 2.007	Sterimol/B2: 2.98801	Sterimol/B3: 4.58152
Sterimol/B4: 8.66283	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 559.167	Positive charged surface: 345.906	Negative charged surface: 208.422	Volume: 290.75
Hydrophobic surface: 391.9	Hydrophilic surface: 167.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02403107 NCID-ZINC04772385	MMs02403108 NCID-ZINC04772385	MMs02403109 NCID-ZINC04772385
MMs02403110 NCID-ZINC04772385