MMsINC Database Search


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MMsINC code: MMs02865677

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-3-11(12(14)17-4-2)9-5-7-10(8-6-9)13(15)16/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2164 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -3.66251	SlogP: 2.6515	Reactive groups: 0

Topological Properties
Globularity: 0.109081	Sterimol/B1: 2.26641	Sterimol/B2: 3.12791	Sterimol/B3: 4.08043
Sterimol/B4: 6.67645	Sterimol/L: 14.7452

Surface and Volume Properties
Accessible surface: 461.336	Positive charged surface: 267.33	Negative charged surface: 194.006	Volume: 223.875
Hydrophobic surface: 307.181	Hydrophilic surface: 154.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.