MMsINC Database Search


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MMsINC code: MMs01629436

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)\C=C\c1cc(OC)ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13NO5/c1-21-14-6-2-4-12(10-14)8-9-16(18)22-15-7-3-5-13(11-15)17(19)20/h2-11H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6973 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.84537	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0410054	Sterimol/B1: 2.77052	Sterimol/B2: 3.39061	Sterimol/B3: 4.12333
Sterimol/B4: 4.77099	Sterimol/L: 18.78

Surface and Volume Properties
Accessible surface: 553.551	Positive charged surface: 280.452	Negative charged surface: 273.099	Volume: 271.625
Hydrophobic surface: 422.538	Hydrophilic surface: 131.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.