MMsINC Database Search


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MMsINC code: MMs00484783

Type: Neutral
Formula: C₁₁H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1938 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.45612	SlogP: 0.4354	Reactive groups: 0

Topological Properties
Globularity: 0.165802	Sterimol/B1: 2.29557	Sterimol/B2: 3.62887	Sterimol/B3: 4.70777
Sterimol/B4: 5.58419	Sterimol/L: 12.3201

Surface and Volume Properties
Accessible surface: 443.802	Positive charged surface: 315.268	Negative charged surface: 128.534	Volume: 228.25
Hydrophobic surface: 251.537	Hydrophilic surface: 192.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.