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MMsINC code: MMs02616467

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CC(=O)[O-]

InChI:

InChI=1/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2949 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.07904	SlogP: 1.74367	Reactive groups: 0

Topological Properties
Globularity: 0.271033	Sterimol/B1: 2.30276	Sterimol/B2: 2.61027	Sterimol/B3: 5.60618
Sterimol/B4: 8.7525	Sterimol/L: 11.7903

Surface and Volume Properties
Accessible surface: 546.572	Positive charged surface: 344.935	Negative charged surface: 198.748	Volume: 309
Hydrophobic surface: 344.047	Hydrophilic surface: 202.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02616466
PEPTECH-ZINC02386867