MMsINC Database Search


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MMsINC code: MMs03216901

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)C)CCc1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8048 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.62567	SlogP: 1.70037	Reactive groups: 0

Topological Properties
Globularity: 0.0543519	Sterimol/B1: 3.3427	Sterimol/B2: 3.35084	Sterimol/B3: 4.43247
Sterimol/B4: 4.50254	Sterimol/L: 14.1249

Surface and Volume Properties
Accessible surface: 426.235	Positive charged surface: 216.656	Negative charged surface: 209.58	Volume: 191.375
Hydrophobic surface: 295.511	Hydrophilic surface: 130.724

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.