MMsINC Database Search


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MMsINC code: MMs00057565

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C16H13NO5/c1-22-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17(20)21)5-9-16(14)19/h2-10,19H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.067 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.44217	SlogP: 3.2051	Reactive groups: 1

Topological Properties
Globularity: 0.00393163	Sterimol/B1: 2.37096	Sterimol/B2: 2.37907	Sterimol/B3: 3.88412
Sterimol/B4: 6.39602	Sterimol/L: 16.3039

Surface and Volume Properties
Accessible surface: 532.729	Positive charged surface: 274.451	Negative charged surface: 258.277	Volume: 268.375
Hydrophobic surface: 368.762	Hydrophilic surface: 163.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.