MMsINC Database Search


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MMsINC code: MMs00593762

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(CC)c1ccc(NC(=O)c2cc(cc([N+](=O)[O-])c2)C(OC)=O)cc1

InChI:

InChI=1/C17H16N2O6/c1-3-25-15-6-4-13(5-7-15)18-16(20)11-8-12(17(21)24-2)10-14(9-11)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5377 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.90442	SlogP: 3.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0130769	Sterimol/B1: 2.6687	Sterimol/B2: 3.03696	Sterimol/B3: 3.43949
Sterimol/B4: 7.22223	Sterimol/L: 19.6648

Surface and Volume Properties
Accessible surface: 606.285	Positive charged surface: 350.711	Negative charged surface: 255.574	Volume: 305.25
Hydrophobic surface: 413.254	Hydrophilic surface: 193.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.