MMsINC Database Search


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MMsINC code: MMs02302741

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)C(C(=O)C)CCc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H15NO5/c1-9(15)12(13(16)19-2)8-5-10-3-6-11(7-4-10)14(17)18/h3-4,6-7,12H,5,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3098 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -3.22872	SlogP: 1.90557	Reactive groups: 0

Topological Properties
Globularity: 0.0773512	Sterimol/B1: 2.15847	Sterimol/B2: 3.27493	Sterimol/B3: 3.72121
Sterimol/B4: 6.63205	Sterimol/L: 15.8741

Surface and Volume Properties
Accessible surface: 496.652	Positive charged surface: 281.377	Negative charged surface: 215.275	Volume: 245
Hydrophobic surface: 360.217	Hydrophilic surface: 136.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.