MMsINC Database Search


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MMsINC code: MMs01359873

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)C1CCCCC1=O

InChI:

InChI=1/C14H15NO5/c1-9-10(5-4-6-11(9)15(18)19)14(17)20-13-8-3-2-7-12(13)16/h4-6,13H,2-3,7-8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3437 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -3.68473	SlogP: 2.57172	Reactive groups: 0

Topological Properties
Globularity: 0.0553615	Sterimol/B1: 2.04277	Sterimol/B2: 2.86719	Sterimol/B3: 4.07542
Sterimol/B4: 6.72491	Sterimol/L: 15.5692

Surface and Volume Properties
Accessible surface: 484.12	Positive charged surface: 274.292	Negative charged surface: 209.828	Volume: 247.75
Hydrophobic surface: 360.782	Hydrophilic surface: 123.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.