MMsINC Database Search


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MMsINC code: MMs02334319

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O1c2cc(ccc2OC1)C(O)CNC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O6/c20-14(12-5-6-15-16(7-12)25-10-24-15)9-18-17(21)8-11-3-1-2-4-13(11)19(22)23/h1-7,14,20H,8-10H2,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.218 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.90317	SlogP: 1.81127	Reactive groups: 0

Topological Properties
Globularity: 0.0644019	Sterimol/B1: 2.50944	Sterimol/B2: 3.273	Sterimol/B3: 3.88415
Sterimol/B4: 6.70921	Sterimol/L: 17.9312

Surface and Volume Properties
Accessible surface: 577.647	Positive charged surface: 331.83	Negative charged surface: 245.817	Volume: 301.5
Hydrophobic surface: 381.891	Hydrophilic surface: 195.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.