MMsINC Database Search


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MMsINC code: MMs02714197

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6236 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -3.21126	SlogP: 2.16	Reactive groups: 0

Topological Properties
Globularity: 0.0471973	Sterimol/B1: 2.55912	Sterimol/B2: 3.79795	Sterimol/B3: 3.84344
Sterimol/B4: 5.41885	Sterimol/L: 12.359

Surface and Volume Properties
Accessible surface: 407.343	Positive charged surface: 213.589	Negative charged surface: 193.754	Volume: 190.875
Hydrophobic surface: 275.298	Hydrophilic surface: 132.045

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.