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MMsINC code: MMs03523047

Type: Ionized
Formula: C₁₃H₁₄NO₉-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15NO9/c1-5-4-6(2-3-7(5)14(20)21)22-13-10(17)8(15)9(16)11(23-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)/p-1/t8-,9-,10+,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2532 kcal/mol

Physical Properties
Molecular Weight: 328.253 g/mol	logS: -2.20684	SlogP: -2.16048	Reactive groups: 0

Topological Properties
Globularity: 0.0544496	Sterimol/B1: 2.49607	Sterimol/B2: 3.18853	Sterimol/B3: 3.88909
Sterimol/B4: 6.42077	Sterimol/L: 14.1982

Surface and Volume Properties
Accessible surface: 506.109	Positive charged surface: 251.049	Negative charged surface: 255.06	Volume: 263
Hydrophobic surface: 238.198	Hydrophilic surface: 267.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03523046
PUBCHEM-ZINC06070157