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MMsINC code: MMs03477205

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCc1ccccc1)C(CC)C

InChI:

InChI=1/C15H22N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4769 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.67551	SlogP: 2.02757	Reactive groups: 1

Topological Properties
Globularity: 0.0513077	Sterimol/B1: 2.55679	Sterimol/B2: 3.04228	Sterimol/B3: 3.53423
Sterimol/B4: 7.41607	Sterimol/L: 16.9085

Surface and Volume Properties
Accessible surface: 559.468	Positive charged surface: 355.037	Negative charged surface: 204.431	Volume: 281.25
Hydrophobic surface: 387.174	Hydrophilic surface: 172.294

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

MMs03477206
PUBCHEM-ZINC05984808