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MMsINC code: MMs02347173

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)CC(C)C)C(OC)=O

InChI:

InChI=1/C16H24N2O4/c1-10(2)8-13(17)15(20)18-14(16(21)22-3)9-11-4-6-12(19)7-5-11/h4-7,10,13-14,19H,8-9,17H2,1-3H3,(H,18,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8644 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.88948	SlogP: 0.96587	Reactive groups: 0

Topological Properties
Globularity: 0.123142	Sterimol/B1: 2.83947	Sterimol/B2: 4.86934	Sterimol/B3: 5.82766
Sterimol/B4: 7.44196	Sterimol/L: 14.4507

Surface and Volume Properties
Accessible surface: 583.69	Positive charged surface: 410.07	Negative charged surface: 173.62	Volume: 308
Hydrophobic surface: 388.778	Hydrophilic surface: 194.912

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

MMs02347174
NCID-ZINC01722768