MMsINC Database Search


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MMsINC code: MMs02252647

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.146 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.2983	SlogP: 2.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0374066	Sterimol/B1: 1.99571	Sterimol/B2: 2.33916	Sterimol/B3: 3.31771
Sterimol/B4: 7.19655	Sterimol/L: 13.8015

Surface and Volume Properties
Accessible surface: 462.943	Positive charged surface: 241.915	Negative charged surface: 221.028	Volume: 232.125
Hydrophobic surface: 346.369	Hydrophilic surface: 116.574

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.