MMsINC Database Search


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MMsINC code: MMs02396118

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C)c1ccc(cc1)/C(/O)=C/C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13NO5/c1-22-14-7-5-11(6-8-14)15(18)10-16(19)12-3-2-4-13(9-12)17(20)21/h2-10,18H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0168 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.4782	SlogP: 3.3852	Reactive groups: 1

Topological Properties
Globularity: 0.00459144	Sterimol/B1: 2.40175	Sterimol/B2: 2.51763	Sterimol/B3: 2.9501
Sterimol/B4: 6.32603	Sterimol/L: 18.0164

Surface and Volume Properties
Accessible surface: 529.578	Positive charged surface: 267.742	Negative charged surface: 261.836	Volume: 268
Hydrophobic surface: 378.132	Hydrophilic surface: 151.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02396119 NCID-ZINC04715147	MMs02396120 NCID-ZINC04715147	MMs02396121 NCID-ZINC04715147
MMs02396122 NCID-ZINC04715147