MMsINC Database Search


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MMsINC code: MMs00592077

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4198 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.44964	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.0561574	Sterimol/B1: 2.44016	Sterimol/B2: 3.224	Sterimol/B3: 3.84592
Sterimol/B4: 5.91425	Sterimol/L: 15.5892

Surface and Volume Properties
Accessible surface: 471.077	Positive charged surface: 222.362	Negative charged surface: 248.715	Volume: 234.25
Hydrophobic surface: 367.986	Hydrophilic surface: 103.091

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.