MMsINC Database Search


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MMsINC code: MMs03196755

Type: Ionized
Formula: C₁₄H₁₁O₆-

SMILES:

o1c(ccc1COc1ccc(cc1OC)C=O)C(=O)[O-]

InChI:

InChI=1/C14H12O6/c1-18-13-6-9(7-15)2-4-11(13)19-8-10-3-5-12(20-10)14(16)17/h2-7H,8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6136 kcal/mol

Physical Properties
Molecular Weight: 275.236 g/mol	logS: -3.39399	SlogP: 1.3096	Reactive groups: 1

Topological Properties
Globularity: 0.0431285	Sterimol/B1: 2.13387	Sterimol/B2: 3.23387	Sterimol/B3: 3.33859
Sterimol/B4: 7.13304	Sterimol/L: 16.385

Surface and Volume Properties
Accessible surface: 489.988	Positive charged surface: 275.229	Negative charged surface: 214.759	Volume: 243.875
Hydrophobic surface: 308.791	Hydrophilic surface: 181.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03196754
PUBCHEM-ZINC05068190