MMsINC Database Search


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MMsINC code: MMs01351566

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)C

InChI:

InChI=1/C15H11NO5/c1-10(17)11-6-3-5-9-14(11)21-15(18)12-7-2-4-8-13(12)16(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6669 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.60144	SlogP: 3.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0543117	Sterimol/B1: 2.47012	Sterimol/B2: 2.68663	Sterimol/B3: 3.59817
Sterimol/B4: 7.51688	Sterimol/L: 13.8365

Surface and Volume Properties
Accessible surface: 479.522	Positive charged surface: 234.258	Negative charged surface: 245.264	Volume: 252
Hydrophobic surface: 371.944	Hydrophilic surface: 107.578

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.