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MMsINC code: MMs03832880

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

O(CCN(CC)CC)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H24N2O3/c1-3-17(4-2)9-10-20-13-7-5-12(6-8-13)11-14(16)15(18)19/h5-8,14H,3-4,9-11,16H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3183 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -1.7098	SlogP: 1.36157	Reactive groups: 0

Topological Properties
Globularity: 0.0427117	Sterimol/B1: 2.23495	Sterimol/B2: 2.9568	Sterimol/B3: 3.87839
Sterimol/B4: 5.73256	Sterimol/L: 17.2731

Surface and Volume Properties
Accessible surface: 563.426	Positive charged surface: 398.037	Negative charged surface: 165.389	Volume: 288.125
Hydrophobic surface: 377.914	Hydrophilic surface: 185.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03832881
PUBCHEM-ZINC06636732