MMsINC Database Search


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MMsINC code: MMs02114226

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(c1cc(N)c([N+](=O)[O-])cc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H12N2O5/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.794 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -4.06043	SlogP: 2.7559	Reactive groups: 0

Topological Properties
Globularity: 0.0489699	Sterimol/B1: 2.67325	Sterimol/B2: 3.98812	Sterimol/B3: 4.25355
Sterimol/B4: 4.49628	Sterimol/L: 16.5022

Surface and Volume Properties
Accessible surface: 507.304	Positive charged surface: 290.001	Negative charged surface: 217.303	Volume: 250
Hydrophobic surface: 340.535	Hydrophilic surface: 166.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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.