MMsINC Database Search


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MMsINC code: MMs03537406

Type: Ionized
Formula: C₁₀H₉N₂O₇-

SMILES:

O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(=O)[O-]

InChI:

InChI=1/C10H10N2O7/c13-2-4-6(15)7-8(18-4)12-3(9(16)17)1-5(14)11-10(12)19-7/h1,4,6-8,13,15H,2H2,(H,16,17)/p-1/t4-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2674 kcal/mol

Physical Properties
Molecular Weight: 269.189 g/mol	logS: -1.10849	SlogP: -3.7047	Reactive groups: 0

Topological Properties
Globularity: 0.15951	Sterimol/B1: 2.95571	Sterimol/B2: 4.0383	Sterimol/B3: 4.38492
Sterimol/B4: 4.56224	Sterimol/L: 11.4947

Surface and Volume Properties
Accessible surface: 418.512	Positive charged surface: 224.769	Negative charged surface: 193.743	Volume: 208
Hydrophobic surface: 148.216	Hydrophilic surface: 270.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03537405
PUBCHEM-ZINC06091402