MMsINC Database Search


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MMsINC code: MMs03861647

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCCOCCO

InChI:

InChI=1/C12H17NO4/c1-16-11-4-2-10(3-5-11)12(15)13-6-8-17-9-7-14/h2-5,14H,6-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9859 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.52149	SlogP: 0.4339	Reactive groups: 0

Topological Properties
Globularity: 0.056778	Sterimol/B1: 2.17543	Sterimol/B2: 3.00151	Sterimol/B3: 4.07192
Sterimol/B4: 6.92907	Sterimol/L: 14.5019

Surface and Volume Properties
Accessible surface: 504.292	Positive charged surface: 382.064	Negative charged surface: 122.228	Volume: 234.25
Hydrophobic surface: 396.575	Hydrophilic surface: 107.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.