MMsINC Database Search


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MMsINC code: MMs03486750

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

o1c2c(cc(OCc3ccc(cc3)C(O)=O)cc2)c(C(O)=O)c1C

InChI:

InChI=1/C18H14O6/c1-10-16(18(21)22)14-8-13(6-7-15(14)24-10)23-9-11-2-4-12(5-3-11)17(19)20/h2-8H,9H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3855 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.90068	SlogP: 3.98302	Reactive groups: 0

Topological Properties
Globularity: 0.0413848	Sterimol/B1: 3.62561	Sterimol/B2: 3.72322	Sterimol/B3: 4.87018
Sterimol/B4: 5.18368	Sterimol/L: 18.4472

Surface and Volume Properties
Accessible surface: 582.181	Positive charged surface: 308.423	Negative charged surface: 268.222	Volume: 293.625
Hydrophobic surface: 376.08	Hydrophilic surface: 206.101

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

MMs03486751
PUBCHEM-ZINC06008359