MMsINC Database Search


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MMsINC code: MMs01880601

Type: Neutral
Formula: C₁₃H₂₄N₂O₃

SMILES:

OC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C

InChI:

InChI=1/C13H24N2O3/c1-8(2)11(14)12(16)15-7-9-3-5-10(6-4-9)13(17)18/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1032 kcal/mol

Physical Properties
Molecular Weight: 256.346 g/mol	logS: -0.96979	SlogP: 0.9769	Reactive groups: 0

Topological Properties
Globularity: 0.0645563	Sterimol/B1: 2.05371	Sterimol/B2: 3.58699	Sterimol/B3: 4.72952
Sterimol/B4: 4.73682	Sterimol/L: 15.0072

Surface and Volume Properties
Accessible surface: 503.564	Positive charged surface: 368.754	Negative charged surface: 134.81	Volume: 259.5
Hydrophobic surface: 295.019	Hydrophilic surface: 208.545

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.