MMsINC Database Search


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MMsINC code: MMs03176563

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC=C(C)C

InChI:

InChI=1/C12H13NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.884 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -3.71387	SlogP: 2.7178	Reactive groups: 0

Topological Properties
Globularity: 0.025851	Sterimol/B1: 2.28742	Sterimol/B2: 3.00663	Sterimol/B3: 3.76374
Sterimol/B4: 4.88392	Sterimol/L: 15.8794

Surface and Volume Properties
Accessible surface: 473.656	Positive charged surface: 243.096	Negative charged surface: 230.559	Volume: 221.375
Hydrophobic surface: 332.196	Hydrophilic surface: 141.46

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.