MMsINC Database Search


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MMsINC code: MMs02462793

Type: Ionized
Formula: C₉H₁₁N₂O₇-

SMILES:

O1C(CO)C(O)C([O-])C1N1C(=O)CC(=O)NC1=O

InChI:

InChI=1/C9H11N2O7/c12-2-3-6(15)7(16)8(18-3)11-5(14)1-4(13)10-9(11)17/h3,6-8,12,15H,1-2H2,(H,10,13,17)/q-1/t3-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.10933 kcal/mol

Physical Properties
Molecular Weight: 259.194 g/mol	logS: 0.06017	SlogP: -2.6679	Reactive groups: 0

Topological Properties
Globularity: 0.161412	Sterimol/B1: 2.6155	Sterimol/B2: 2.92974	Sterimol/B3: 4.39938
Sterimol/B4: 5.69759	Sterimol/L: 12.739

Surface and Volume Properties
Accessible surface: 414.731	Positive charged surface: 237.687	Negative charged surface: 177.044	Volume: 201.75
Hydrophobic surface: 149.567	Hydrophilic surface: 265.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02462792
NCID-ZINC05439333