MMsINC Database Search


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MMsINC code: MMs00099258

Type: Neutral
Formula: C₁₅H₂₅NO₃

SMILES:

o1c(CC(C)C)c(CN(CC)CC)c(C(O)=O)c1C

InChI:

InChI=1/C15H25NO3/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18/h10H,6-9H2,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6811 kcal/mol

Physical Properties
Molecular Weight: 267.369 g/mol	logS: -3.33779	SlogP: 3.59289	Reactive groups: 0

Topological Properties
Globularity: 0.338501	Sterimol/B1: 2.69883	Sterimol/B2: 3.14897	Sterimol/B3: 6.01594
Sterimol/B4: 7.60607	Sterimol/L: 11.9101

Surface and Volume Properties
Accessible surface: 521.796	Positive charged surface: 351.125	Negative charged surface: 170.671	Volume: 283.25
Hydrophobic surface: 354.727	Hydrophilic surface: 167.069

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

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.