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MMsINC code: MMs02213169

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H22N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h7-10,14-15H,3-6H2,1-2H3,(H,18,21)(H,22,23)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0978 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.0425	SlogP: 1.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0424287	Sterimol/B1: 3.4666	Sterimol/B2: 3.46992	Sterimol/B3: 4.31953
Sterimol/B4: 4.6766	Sterimol/L: 16.9668

Surface and Volume Properties
Accessible surface: 557.362	Positive charged surface: 367.333	Negative charged surface: 190.03	Volume: 305
Hydrophobic surface: 435.662	Hydrophilic surface: 121.7

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

MMs02213168
NCID-ZINC00038609