MMsINC Database Search


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MMsINC code: MMs02217976

Type: Neutral
Formula: C₁₅H₁₁O₅+

SMILES:

[o+]1c2c(ccc1-c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2541 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -4.05184	SlogP: 3.2033	Reactive groups: 0

Topological Properties
Globularity: 0.00585011	Sterimol/B1: 2.21584	Sterimol/B2: 2.37833	Sterimol/B3: 3.05984
Sterimol/B4: 5.88626	Sterimol/L: 14.6238

Surface and Volume Properties
Accessible surface: 474.2	Positive charged surface: 270.438	Negative charged surface: 192.69	Volume: 236.125
Hydrophobic surface: 264.45	Hydrophilic surface: 209.75

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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: no related molecules available.