MMsINC Database Search


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MMsINC code: MMs02551411

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C(C)C)C=O

InChI:

InChI=1/C10H11NO4/c1-6(2)7-3-8(5-12)10(13)9(4-7)11(14)15/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.656 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -3.32363	SlogP: 2.2363	Reactive groups: 1

Topological Properties
Globularity: 0.126773	Sterimol/B1: 2.38186	Sterimol/B2: 4.73497	Sterimol/B3: 4.86571
Sterimol/B4: 5.37874	Sterimol/L: 10.8667

Surface and Volume Properties
Accessible surface: 398.288	Positive charged surface: 227.306	Negative charged surface: 170.982	Volume: 187.625
Hydrophobic surface: 190.609	Hydrophilic surface: 207.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.