MMsINC Database Search


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MMsINC code: MMs00682800

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O7/c1-23-14-6-11(12(19(21)22)7-15(14)24-2)17(20)18-8-10-3-4-13-16(5-10)26-9-25-13/h3-7H,8-9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.799 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.145	SlogP: 2.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0481309	Sterimol/B1: 2.57117	Sterimol/B2: 3.552	Sterimol/B3: 3.99031
Sterimol/B4: 8.64321	Sterimol/L: 17.7634

Surface and Volume Properties
Accessible surface: 606.438	Positive charged surface: 401.549	Negative charged surface: 204.889	Volume: 310.25
Hydrophobic surface: 425.63	Hydrophilic surface: 180.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.