MMsINC Database Search


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MMsINC code: MMs02284134

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

Oc1ccc(cc1C(O)=O)-c1cc2c(cc1)c(O)ccc2O

InChI:

InChI=1/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1306 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.57269	SlogP: 3.3218	Reactive groups: 0

Topological Properties
Globularity: 0.00460588	Sterimol/B1: 2.14659	Sterimol/B2: 2.19798	Sterimol/B3: 3.11587
Sterimol/B4: 6.01993	Sterimol/L: 15.257

Surface and Volume Properties
Accessible surface: 504.092	Positive charged surface: 265.854	Negative charged surface: 216.095	Volume: 263.5
Hydrophobic surface: 280.402	Hydrophilic surface: 223.69

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02284135
NCID-ZINC01642260