MMsINC Database Search


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MMsINC code: MMs03007626

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(\C(=C\C(=O)C)\C)C(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H13NO5/c1-9(15)7-10(2)19-13(16)8-11-5-3-4-6-12(11)14(17)18/h3-7H,8H2,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2786 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -3.44422	SlogP: 2.17327	Reactive groups: 1

Topological Properties
Globularity: 0.0901181	Sterimol/B1: 2.20871	Sterimol/B2: 2.38666	Sterimol/B3: 4.48288
Sterimol/B4: 7.4252	Sterimol/L: 14.1748

Surface and Volume Properties
Accessible surface: 469.687	Positive charged surface: 253.459	Negative charged surface: 216.228	Volume: 238.25
Hydrophobic surface: 372.348	Hydrophilic surface: 97.339

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.