MMsINC Database Search


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MMsINC code: MMs00117821

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CC(=O)N(CCO)CCO)c1ccccc1

InChI:

InChI=1/C12H17NO4/c14-8-6-13(7-9-15)12(16)10-17-11-4-2-1-3-5-11/h1-5,14-15H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0195 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.09676	SlogP: -0.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0801916	Sterimol/B1: 3.28847	Sterimol/B2: 3.47298	Sterimol/B3: 4.20222
Sterimol/B4: 4.42185	Sterimol/L: 14.0133

Surface and Volume Properties
Accessible surface: 476.933	Positive charged surface: 333.489	Negative charged surface: 143.444	Volume: 233.5
Hydrophobic surface: 351.848	Hydrophilic surface: 125.085

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.