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AURORAFEINCHEMIE-ZINC00540881

MMsINC code: MMs00447501

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O1C(CN(CC1C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C16H22N2O4/c1-11-9-18(10-12(2)22-11)16(21)17-14(15(19)20)8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,21)(H,19,20)/p-1/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -2.5299	SlogP: 0.16637	Reactive groups: 0

Topological Properties
Globularity: 0.129494	Sterimol/B1: 3.07503	Sterimol/B2: 3.83083	Sterimol/B3: 3.88349
Sterimol/B4: 7.25001	Sterimol/L: 12.894

Surface and Volume Properties
Accessible surface: 538.617	Positive charged surface: 343.834	Negative charged surface: 194.783	Volume: 296.125
Hydrophobic surface: 392.153	Hydrophilic surface: 146.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00447500
AURORAFEINCHEMIE-ZINC00540881