MMsINC Database Search


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MMsINC code: MMs01470847

Type: Neutral
Formula: C₁₂H₁₁NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)CC(=O)C

InChI:

InChI=1/C12H11NO7/c1-7(14)6-20-12(16)9-3-8(11(15)19-2)4-10(5-9)13(17)18/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5029 kcal/mol

Physical Properties
Molecular Weight: 281.22 g/mol	logS: -3.27728	SlogP: 1.1272	Reactive groups: 1

Topological Properties
Globularity: 0.00930789	Sterimol/B1: 2.37515	Sterimol/B2: 2.51208	Sterimol/B3: 3.52262
Sterimol/B4: 6.26652	Sterimol/L: 16.8168

Surface and Volume Properties
Accessible surface: 503.451	Positive charged surface: 277.676	Negative charged surface: 225.775	Volume: 236.25
Hydrophobic surface: 300.648	Hydrophilic surface: 202.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.