MMsINC Database Search


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MMsINC code: MMs02253840

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(C)(C)C)C(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H15NO4/c1-12(2,3)17-11(14)8-9-4-6-10(7-5-9)13(15)16/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0764 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -3.59994	SlogP: 2.47897	Reactive groups: 1

Topological Properties
Globularity: 0.100939	Sterimol/B1: 2.28198	Sterimol/B2: 2.37681	Sterimol/B3: 4.71705
Sterimol/B4: 4.8724	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 466.474	Positive charged surface: 255.244	Negative charged surface: 211.229	Volume: 226
Hydrophobic surface: 311.721	Hydrophilic surface: 154.753

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.