MMsINC Database Search


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MMsINC code: MMs00512066

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(C)c1cc(NC(OCC(C)C)=O)ccc1OC

InChI:

InChI=1/C13H19NO4/c1-9(2)8-18-13(15)14-10-5-6-11(16-3)12(7-10)17-4/h5-7,9H,8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1707 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -2.4953	SlogP: 2.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0372192	Sterimol/B1: 1.969	Sterimol/B2: 4.68383	Sterimol/B3: 4.6862
Sterimol/B4: 4.87646	Sterimol/L: 16.2098

Surface and Volume Properties
Accessible surface: 517.231	Positive charged surface: 405.134	Negative charged surface: 112.097	Volume: 249.5
Hydrophobic surface: 404.479	Hydrophilic surface: 112.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.