MMsINC Database Search


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MMsINC code: MMs03253454

Type: Neutral
Formula: C₁₁H₂₀N₂O₃

SMILES:

OC(=O)C(N)CC1CCC(NC(=O)C)CC1

InChI:

InChI=1/C11H20N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h8-10H,2-6,12H2,1H3,(H,13,14)(H,15,16)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2206 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -0.69169	SlogP: 0.4833	Reactive groups: 0

Topological Properties
Globularity: 0.12974	Sterimol/B1: 2.53811	Sterimol/B2: 3.73862	Sterimol/B3: 3.98988
Sterimol/B4: 5.85402	Sterimol/L: 13.4242

Surface and Volume Properties
Accessible surface: 455.134	Positive charged surface: 320.415	Negative charged surface: 134.719	Volume: 223.625
Hydrophobic surface: 269.909	Hydrophilic surface: 185.225

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.