MMsINC Database Search


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MMsINC code: MMs00863177

Type: Ionized
Formula: C₂₃H₁₇O₆-

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(=O)[O-])c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C23H18O6/c1-13-19(27-12-16-10-20(23(25)26)28-14(16)2)9-8-17-18(11-21(24)29-22(13)17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5943 kcal/mol

Physical Properties
Molecular Weight: 389.383 g/mol	logS: -6.82205	SlogP: 3.27333	Reactive groups: 0

Topological Properties
Globularity: 0.0311246	Sterimol/B1: 3.1586	Sterimol/B2: 3.6051	Sterimol/B3: 3.68329
Sterimol/B4: 8.14849	Sterimol/L: 19.0404

Surface and Volume Properties
Accessible surface: 659.022	Positive charged surface: 344.034	Negative charged surface: 314.988	Volume: 358.375
Hydrophobic surface: 487.709	Hydrophilic surface: 171.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00863176
CHEMDIV-ZINC01140219