MMsINC Database Search


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MMsINC code: MMs01396101

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1ccc(cc1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O

InChI:

InChI=1/C16H14N2O6/c1-10(24-16(21)11-5-7-14(19)8-6-11)15(20)17-12-3-2-4-13(9-12)18(22)23/h2-10,19H,1H3,(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7344 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.51853	SlogP: 2.4844	Reactive groups: 0

Topological Properties
Globularity: 0.0273666	Sterimol/B1: 2.16317	Sterimol/B2: 2.47076	Sterimol/B3: 3.75792
Sterimol/B4: 7.15407	Sterimol/L: 18.8987

Surface and Volume Properties
Accessible surface: 582.347	Positive charged surface: 287.79	Negative charged surface: 294.558	Volume: 289.5
Hydrophobic surface: 358.711	Hydrophilic surface: 223.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.