MMsINC Database Search


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MMsINC code: MMs01508794

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H11NO6/c1-21-14(17)10-6-8-11(9-7-10)22-15(18)12-4-2-3-5-13(12)16(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.173 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.6709	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0113256	Sterimol/B1: 2.69962	Sterimol/B2: 3.05793	Sterimol/B3: 3.90029
Sterimol/B4: 5.22334	Sterimol/L: 17.3845

Surface and Volume Properties
Accessible surface: 514.646	Positive charged surface: 275.016	Negative charged surface: 239.63	Volume: 260.625
Hydrophobic surface: 384.325	Hydrophilic surface: 130.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.