MMsINC Database Search


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MMsINC code: MMs02260973

Type: Neutral
Formula: C₁₈H₁₄O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C(O)=O

InChI:

InChI=1/C18H14O7/c1-23-12-6-3-9(7-14(12)24-2)15-16(20)11-5-4-10(19)8-13(11)25-17(15)18(21)22/h3-8,19H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.315 kcal/mol

Physical Properties
Molecular Weight: 342.303 g/mol	logS: -4.29273	SlogP: 2.4804	Reactive groups: 1

Topological Properties
Globularity: 0.0962503	Sterimol/B1: 2.38022	Sterimol/B2: 3.54813	Sterimol/B3: 4.56487
Sterimol/B4: 6.6771	Sterimol/L: 16.8593

Surface and Volume Properties
Accessible surface: 557.988	Positive charged surface: 380.748	Negative charged surface: 177.24	Volume: 298.5
Hydrophobic surface: 381.03	Hydrophilic surface: 176.958

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02260974
NCID-ZINC01610069