MMsINC Database Search


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MMsINC code: MMs01483459

Type: Neutral
Formula: C₁₅H₁₂N₂O₆

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C15H12N2O6/c18-13-6-1-3-10(7-13)15(20)23-9-14(19)16-11-4-2-5-12(8-11)17(21)22/h1-8,18H,9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4785 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -4.19132	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0153203	Sterimol/B1: 2.55126	Sterimol/B2: 2.59687	Sterimol/B3: 3.31495
Sterimol/B4: 5.84873	Sterimol/L: 18.939

Surface and Volume Properties
Accessible surface: 553.469	Positive charged surface: 279.601	Negative charged surface: 273.868	Volume: 271.125
Hydrophobic surface: 336.308	Hydrophilic surface: 217.161

Pharmacophoric Properties
Hydrogen bond donors: 2	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.