MMsINC Database Search


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MMsINC code: MMs03398725

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6607 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.28119	SlogP: 2.7045	Reactive groups: 1

Topological Properties
Globularity: 0.063946	Sterimol/B1: 2.1242	Sterimol/B2: 3.61429	Sterimol/B3: 3.62644
Sterimol/B4: 4.37666	Sterimol/L: 15.9451

Surface and Volume Properties
Accessible surface: 454.343	Positive charged surface: 249.412	Negative charged surface: 204.931	Volume: 207.375
Hydrophobic surface: 306.861	Hydrophilic surface: 147.482

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.