MMsINC Database Search


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MMsINC code: MMs02254022

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CCO)c1ccc(cc1[N+](=O)[O-])C(C)(C)C

InChI:

InChI=1/C12H17NO4/c1-12(2,3)9-4-5-11(17-7-6-14)10(8-9)13(15)16/h4-5,8,14H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8398 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -4.04253	SlogP: 2.2634	Reactive groups: 0

Topological Properties
Globularity: 0.0685619	Sterimol/B1: 1.97314	Sterimol/B2: 3.59329	Sterimol/B3: 3.65285
Sterimol/B4: 7.17395	Sterimol/L: 13.6546

Surface and Volume Properties
Accessible surface: 463.248	Positive charged surface: 289.957	Negative charged surface: 173.291	Volume: 228.25
Hydrophobic surface: 282.46	Hydrophilic surface: 180.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.