MMsINC Database Search


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MMsINC code: MMs02901677

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1ccc(cc1N)C(OCC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.126 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.52364	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0127169	Sterimol/B1: 2.38292	Sterimol/B2: 2.428	Sterimol/B3: 2.50556
Sterimol/B4: 6.88721	Sterimol/L: 16.2831

Surface and Volume Properties
Accessible surface: 488.576	Positive charged surface: 340.508	Negative charged surface: 148.068	Volume: 226.25
Hydrophobic surface: 325.094	Hydrophilic surface: 163.482

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.