MMsINC Database Search


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MMsINC code: MMs02878514

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)CC(C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H11NO4/c1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h2-4,6-7H,5H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0744 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.60312	SlogP: 2.173	Reactive groups: 0

Topological Properties
Globularity: 0.133521	Sterimol/B1: 2.33303	Sterimol/B2: 4.00795	Sterimol/B3: 4.79706
Sterimol/B4: 4.96617	Sterimol/L: 13.1772

Surface and Volume Properties
Accessible surface: 397.552	Positive charged surface: 195.431	Negative charged surface: 202.121	Volume: 188.125
Hydrophobic surface: 205.713	Hydrophilic surface: 191.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02878515
PUBCHEM-ZINC02164833