MMsINC Database Search


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MMsINC code: MMs00084214

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.748 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.85064	SlogP: 2.5905	Reactive groups: 0

Topological Properties
Globularity: 0.104612	Sterimol/B1: 2.04213	Sterimol/B2: 3.38841	Sterimol/B3: 3.66552
Sterimol/B4: 6.96589	Sterimol/L: 11.8121

Surface and Volume Properties
Accessible surface: 400.143	Positive charged surface: 209.658	Negative charged surface: 190.485	Volume: 202.75
Hydrophobic surface: 202.092	Hydrophilic surface: 198.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00084215
ASINEX-ZINC00173340