MMsINC Database Search


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MMsINC code: MMs02628496

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C14H11NO4/c1-10-5-4-6-11(9-10)19-14(16)12-7-2-3-8-13(12)15(17)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7932 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.76309	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.0171396	Sterimol/B1: 2.7558	Sterimol/B2: 2.94288	Sterimol/B3: 3.00853
Sterimol/B4: 6.2257	Sterimol/L: 14.4826

Surface and Volume Properties
Accessible surface: 464.103	Positive charged surface: 224.28	Negative charged surface: 239.823	Volume: 233.25
Hydrophobic surface: 373.434	Hydrophilic surface: 90.669

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.