MMsINC Database Search


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MMsINC code: MMs02380970

Type: Neutral
Formula: C₁₅H₁₁O₆+

SMILES:

[O+]=1c2c(CC(=O)C=1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5H,6H2,(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)=83.4423 kcal/mol

Physical Properties
Molecular Weight: 287.247 g/mol	logS: -2.73295	SlogP: 1.23367	Reactive groups: 0

Topological Properties
Globularity: 0.0138383	Sterimol/B1: 2.54239	Sterimol/B2: 2.8881	Sterimol/B3: 2.99423
Sterimol/B4: 5.94166	Sterimol/L: 14.724

Surface and Volume Properties
Accessible surface: 478.194	Positive charged surface: 293.447	Negative charged surface: 184.747	Volume: 244
Hydrophobic surface: 237.659	Hydrophilic surface: 240.535

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.