MMsINC Database Search


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MMsINC code: MMs03039095

Type: Neutral
Formula: C₁₃H₂₀N₂O₄

SMILES:

O(CCN(C)C)c1ccc(cc1OC)C(N)C(O)=O

InChI:

InChI=1/C13H20N2O4/c1-15(2)6-7-19-10-5-4-9(8-11(10)18-3)12(14)13(16)17/h4-5,8,12H,6-7,14H2,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4391 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -1.04429	SlogP: 0.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0825644	Sterimol/B1: 2.39855	Sterimol/B2: 2.93444	Sterimol/B3: 4.83126
Sterimol/B4: 6.86163	Sterimol/L: 14.6224

Surface and Volume Properties
Accessible surface: 527.461	Positive charged surface: 424.713	Negative charged surface: 102.748	Volume: 261
Hydrophobic surface: 371.107	Hydrophilic surface: 156.354

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.