MMsINC Database Search


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MMsINC code: MMs02544030

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1c(cc(cc1[N+](=O)[O-])CC)C(=O)C

InChI:

InChI=1/C11H13NO4/c1-4-8-5-9(7(2)13)11(16-3)10(6-8)12(14)15/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8646 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.5269	SlogP: 2.36837	Reactive groups: 0

Topological Properties
Globularity: 0.0717446	Sterimol/B1: 2.08825	Sterimol/B2: 3.35478	Sterimol/B3: 5.4988
Sterimol/B4: 5.69091	Sterimol/L: 12.27

Surface and Volume Properties
Accessible surface: 422.533	Positive charged surface: 250.037	Negative charged surface: 172.496	Volume: 207
Hydrophobic surface: 295.254	Hydrophilic surface: 127.279

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.