MMsINC Database Search


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MMsINC code: MMs00432623

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C20H15NO4/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)25-20(22)18-4-2-3-5-19(18)21(23)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.437 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -7.18947	SlogP: 4.78942	Reactive groups: 0

Topological Properties
Globularity: 0.00798698	Sterimol/B1: 2.77711	Sterimol/B2: 2.98713	Sterimol/B3: 4.52189
Sterimol/B4: 4.7618	Sterimol/L: 19.3142

Surface and Volume Properties
Accessible surface: 576.363	Positive charged surface: 266.535	Negative charged surface: 298.951	Volume: 312.5
Hydrophobic surface: 485.367	Hydrophilic surface: 90.996

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.