MMsINC Database Search


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MMsINC code: MMs01281717

Type: Neutral
Formula: C₁₇H₁₃NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc3OCOc3cc2)COC1

InChI:

InChI=1/C17H13NO8/c19-17(10-1-2-14-15(5-10)25-9-24-14)23-7-12-4-13(18(20)21)3-11-6-22-8-26-16(11)12/h1-5H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0831 kcal/mol

Physical Properties
Molecular Weight: 359.29 g/mol	logS: -4.30076	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.00960874	Sterimol/B1: 2.44209	Sterimol/B2: 2.9152	Sterimol/B3: 5.30797
Sterimol/B4: 5.74586	Sterimol/L: 17.6686

Surface and Volume Properties
Accessible surface: 568.349	Positive charged surface: 331.592	Negative charged surface: 236.757	Volume: 296.125
Hydrophobic surface: 337.663	Hydrophilic surface: 230.686

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

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.