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MMsINC code: MMs02282631

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

Oc1c(cc(cc1C(O)=O)Cc1cc(C(O)=O)c(O)c(c1)C)CC

InChI:

InChI=1/C18H18O6/c1-3-12-6-11(8-14(16(12)20)18(23)24)5-10-4-9(2)15(19)13(7-10)17(21)22/h4,6-8,19-20H,3,5H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.197 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.55232	SlogP: 2.95576	Reactive groups: 0

Topological Properties
Globularity: 0.0895457	Sterimol/B1: 3.38697	Sterimol/B2: 3.80028	Sterimol/B3: 3.89435
Sterimol/B4: 8.42923	Sterimol/L: 13.8853

Surface and Volume Properties
Accessible surface: 564.869	Positive charged surface: 359.415	Negative charged surface: 205.454	Volume: 303.75
Hydrophobic surface: 295.18	Hydrophilic surface: 269.689

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02282632
NCID-ZINC01640617