MMsINC Database Search


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MMsINC code: MMs02635772

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O1C(OCC1COC(=O)c1cccnc1)(C)C

InChI:

InChI=1/C12H15NO4/c1-12(2)16-8-10(17-12)7-15-11(14)9-4-3-5-13-6-9/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6602 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.65297	SlogP: 1.3899	Reactive groups: 0

Topological Properties
Globularity: 0.0675658	Sterimol/B1: 2.24697	Sterimol/B2: 3.03176	Sterimol/B3: 4.01841
Sterimol/B4: 5.71095	Sterimol/L: 14.5036

Surface and Volume Properties
Accessible surface: 473.254	Positive charged surface: 336.547	Negative charged surface: 136.707	Volume: 226.5
Hydrophobic surface: 358.967	Hydrophilic surface: 114.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.