MMsINC Database Search


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MMsINC code: MMs02437301

Type: Neutral
Formula: C₁₃H₁₃NO₈

SMILES:

O1C(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C=C1C(OC)=O

InChI:

InChI=1/C13H13NO8/c1-20-12(17)10-6-9(15)11(16)13(22-10)21-8-4-2-7(3-5-8)14(18)19/h2-6,9,11,13,15-16H,1H3/t9-,11+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5404 kcal/mol

Physical Properties
Molecular Weight: 311.246 g/mol	logS: -2.85038	SlogP: 0.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0678013	Sterimol/B1: 1.96905	Sterimol/B2: 2.54889	Sterimol/B3: 3.77065
Sterimol/B4: 9.65926	Sterimol/L: 14.6497

Surface and Volume Properties
Accessible surface: 521.772	Positive charged surface: 304.396	Negative charged surface: 217.375	Volume: 254.875
Hydrophobic surface: 287.99	Hydrophilic surface: 233.782

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

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.