MMsINC Database Search


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MMsINC code: MMs03480687

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

o1c(ccc1\C=C/[N+](=O)[O-])-c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C15H13NO5/c1-2-20-15(17)12-5-3-4-11(10-12)14-7-6-13(21-14)8-9-16(18)19/h3-10H,2H2,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4595 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -5.24741	SlogP: 3.3707	Reactive groups: 1

Topological Properties
Globularity: 0.023001	Sterimol/B1: 2.69766	Sterimol/B2: 3.32973	Sterimol/B3: 4.74434
Sterimol/B4: 6.18204	Sterimol/L: 15.6682

Surface and Volume Properties
Accessible surface: 534.464	Positive charged surface: 300.195	Negative charged surface: 234.269	Volume: 263.625
Hydrophobic surface: 399.846	Hydrophilic surface: 134.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.