MMsINC Database Search


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MMsINC code: MMs00102825

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc(ccc1C(=O)C)C

InChI:

InChI=1/C16H13NO5/c1-10-7-8-12(11(2)18)15(9-10)22-16(19)13-5-3-4-6-14(13)17(20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.322 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -5.07536	SlogP: 3.32502	Reactive groups: 0

Topological Properties
Globularity: 0.056553	Sterimol/B1: 2.04431	Sterimol/B2: 2.45153	Sterimol/B3: 4.01379
Sterimol/B4: 8.73005	Sterimol/L: 14.1523

Surface and Volume Properties
Accessible surface: 511.637	Positive charged surface: 257.33	Negative charged surface: 254.307	Volume: 267.75
Hydrophobic surface: 405.803	Hydrophilic surface: 105.834

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.