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MMsINC code: MMs01885090

Type: Ionized
Formula: C₁₇H₂₄NO₄-

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C17H25NO4/c1-11(2)9-15(17(20)21)18-16(19)13-5-7-14(8-6-13)22-10-12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1248 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.12785	SlogP: 1.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0757058	Sterimol/B1: 2.2176	Sterimol/B2: 3.14141	Sterimol/B3: 6.12607
Sterimol/B4: 6.29028	Sterimol/L: 17.4236

Surface and Volume Properties
Accessible surface: 596.372	Positive charged surface: 377.653	Negative charged surface: 218.719	Volume: 312.75
Hydrophobic surface: 411.766	Hydrophilic surface: 184.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01885089
IBS-ZINC04337132