MMsINC Database Search


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MMsINC code: MMs00584245

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C15H13NO4/c1-2-11-7-9-12(10-8-11)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8634 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -5.27831	SlogP: 3.37637	Reactive groups: 0

Topological Properties
Globularity: 0.0226134	Sterimol/B1: 2.23175	Sterimol/B2: 3.90514	Sterimol/B3: 4.11531
Sterimol/B4: 4.97822	Sterimol/L: 16.3914

Surface and Volume Properties
Accessible surface: 490.282	Positive charged surface: 249.068	Negative charged surface: 241.214	Volume: 249.625
Hydrophobic surface: 375.544	Hydrophilic surface: 114.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.