MMsINC Database Search


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MMsINC code: MMs00482395

Type: Neutral
Formula: C₁₁H₂₀N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C(N)C(CC)C

InChI:

InChI=1/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(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)=63.0736 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.14267	SlogP: 0.4354	Reactive groups: 0

Topological Properties
Globularity: 0.198733	Sterimol/B1: 2.52196	Sterimol/B2: 4.22253	Sterimol/B3: 4.50555
Sterimol/B4: 5.3348	Sterimol/L: 12.6516

Surface and Volume Properties
Accessible surface: 431.544	Positive charged surface: 305.343	Negative charged surface: 126.201	Volume: 226.25
Hydrophobic surface: 244.244	Hydrophilic surface: 187.3

Pharmacophoric Properties
Hydrogen bond donors: 3	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.