MMsINC Database Search


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MMsINC code: MMs01246407

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C16H14N2O6/c1-23-14-7-5-12(6-8-14)17-15(19)10-24-16(20)11-3-2-4-13(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.005 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.60365	SlogP: 2.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0108223	Sterimol/B1: 2.53674	Sterimol/B2: 3.24986	Sterimol/B3: 3.84126
Sterimol/B4: 4.73089	Sterimol/L: 20.7796

Surface and Volume Properties
Accessible surface: 579.773	Positive charged surface: 320.613	Negative charged surface: 259.16	Volume: 290.875
Hydrophobic surface: 400.846	Hydrophilic surface: 178.927

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.