MMsINC Database Search


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MMsINC code: MMs02876526

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCCCCC)c1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-2-3-4-8-11-16-15(20)17-13(14(18)19)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3142 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.44271	SlogP: 2.7873	Reactive groups: 1

Topological Properties
Globularity: 0.0370349	Sterimol/B1: 3.42483	Sterimol/B2: 3.47136	Sterimol/B3: 3.5656
Sterimol/B4: 5.49911	Sterimol/L: 18.8871

Surface and Volume Properties
Accessible surface: 574.248	Positive charged surface: 385.855	Negative charged surface: 188.393	Volume: 283
Hydrophobic surface: 411.714	Hydrophilic surface: 162.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02876527
PUBCHEM-ZINC02144208