MMsINC Database Search


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MMsINC code: MMs02965444

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1ccc(NC(OC)=O)cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8715 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.5745	SlogP: 2.4317	Reactive groups: 0

Topological Properties
Globularity: 0.01641	Sterimol/B1: 2.77741	Sterimol/B2: 2.83649	Sterimol/B3: 3.88373
Sterimol/B4: 3.92096	Sterimol/L: 18.0696

Surface and Volume Properties
Accessible surface: 489.256	Positive charged surface: 348.189	Negative charged surface: 141.067	Volume: 227.375
Hydrophobic surface: 364.32	Hydrophilic surface: 124.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.