MMsINC Database Search


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MMsINC code: MMs02901404

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(C)(C)C)C(=O)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17NO4/c1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-5,7-8H,6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9156 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -3.48186	SlogP: 2.86907	Reactive groups: 1

Topological Properties
Globularity: 0.0574233	Sterimol/B1: 2.37607	Sterimol/B2: 2.51445	Sterimol/B3: 4.13573
Sterimol/B4: 4.87316	Sterimol/L: 16.0696

Surface and Volume Properties
Accessible surface: 495.807	Positive charged surface: 268.574	Negative charged surface: 227.234	Volume: 241.125
Hydrophobic surface: 336.866	Hydrophilic surface: 158.941

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.