MMsINC Database Search


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MMsINC code: MMs01306879

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1C(=O)C(C(C[N+](=O)[O-])c2c3c([nH]c2)cccc3)=C(O)C=C1C

InChI:

InChI=1/C16H14N2O5/c1-9-6-14(19)15(16(20)23-9)12(8-18(21)22)11-7-17-13-5-3-2-4-10(11)13/h2-7,12,17,19H,8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6015 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.99052	SlogP: 2.8009	Reactive groups: 1

Topological Properties
Globularity: 0.157771	Sterimol/B1: 2.55989	Sterimol/B2: 3.5197	Sterimol/B3: 4.54448
Sterimol/B4: 7.55964	Sterimol/L: 14.4335

Surface and Volume Properties
Accessible surface: 507.332	Positive charged surface: 266.47	Negative charged surface: 239.155	Volume: 273.125
Hydrophobic surface: 320.258	Hydrophilic surface: 187.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.