MMsINC Database Search


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MMsINC code: MMs03167572

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCC)C(CC)C

InChI:

InChI=1/C11H22N2O3/c1-4-6-8(12)10(14)13-9(11(15)16)7(3)5-2/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6589 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.74048	SlogP: 0.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0803858	Sterimol/B1: 2.31607	Sterimol/B2: 3.16038	Sterimol/B3: 3.57059
Sterimol/B4: 6.16202	Sterimol/L: 14.2382

Surface and Volume Properties
Accessible surface: 479.581	Positive charged surface: 340.86	Negative charged surface: 138.722	Volume: 237.875
Hydrophobic surface: 265.531	Hydrophilic surface: 214.05

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.