MMsINC Database Search


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MMsINC code: MMs02322125

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O1c2cc(C(=O)NCCc3ccc(OC)cc3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C17H16N2O6/c1-23-12-4-2-11(3-5-12)6-7-18-17(20)13-8-15-16(25-10-24-15)9-14(13)19(21)22/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4824 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.15609	SlogP: 2.30457	Reactive groups: 0

Topological Properties
Globularity: 0.0323726	Sterimol/B1: 2.69161	Sterimol/B2: 3.59587	Sterimol/B3: 4.16378
Sterimol/B4: 6.07321	Sterimol/L: 19.4205

Surface and Volume Properties
Accessible surface: 585.105	Positive charged surface: 362.474	Negative charged surface: 222.631	Volume: 301.75
Hydrophobic surface: 417.346	Hydrophilic surface: 167.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.