MMsINC Database Search


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MMsINC code: MMs00494095

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(CC)c1cc(ccc1O)\C=C(\[N+](=O)[O-])/C

InChI:

InChI=1/C11H13NO4/c1-3-16-11-7-9(4-5-10(11)13)6-8(2)12(14)15/h4-7,13H,3H2,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5137 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.71352	SlogP: 2.4284	Reactive groups: 1

Topological Properties
Globularity: 0.0498012	Sterimol/B1: 2.78495	Sterimol/B2: 3.15291	Sterimol/B3: 3.29002
Sterimol/B4: 6.16566	Sterimol/L: 13.6606

Surface and Volume Properties
Accessible surface: 440.564	Positive charged surface: 249.129	Negative charged surface: 191.436	Volume: 207.375
Hydrophobic surface: 280.599	Hydrophilic surface: 159.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.