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MMsINC code: MMs03373223

Type: Ionized
Formula: C₁₁H₁₉N₂O₈-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1OCN(N=O)CC(C)C

InChI:

InChI=1/C11H20N2O8/c1-5(2)3-13(12-19)4-20-11-8(16)6(14)7(15)9(21-11)10(17)18/h5-9,11,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/t6-,7-,8+,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3644 kcal/mol

Physical Properties
Molecular Weight: 307.279 g/mol	logS: -0.1906	SlogP: -2.8426	Reactive groups: 0

Topological Properties
Globularity: 0.130334	Sterimol/B1: 2.40123	Sterimol/B2: 3.48081	Sterimol/B3: 6.01574
Sterimol/B4: 6.24673	Sterimol/L: 13.0888

Surface and Volume Properties
Accessible surface: 495.602	Positive charged surface: 291.579	Negative charged surface: 204.023	Volume: 259.625
Hydrophobic surface: 265.264	Hydrophilic surface: 230.338

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs03373222
PUBCHEM-ZINC05759242