MMsINC Database Search


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MMsINC code: MMs00203014

Type: Ionized
Formula: C₁₄H₁₉N₂O₄-

SMILES:

O=C(N1CCC(CC1)C(=O)N)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C14H20N2O4/c15-12(17)9-5-7-16(8-6-9)13(18)10-3-1-2-4-11(10)14(19)20/h1-2,9-11H,3-8H2,(H2,15,17)(H,19,20)/p-1/t10-,11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.25665 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -0.43229	SlogP: -0.9574	Reactive groups: 0

Topological Properties
Globularity: 0.132422	Sterimol/B1: 3.12229	Sterimol/B2: 3.62498	Sterimol/B3: 4.47535
Sterimol/B4: 5.36768	Sterimol/L: 14.2093

Surface and Volume Properties
Accessible surface: 490.127	Positive charged surface: 321.671	Negative charged surface: 168.456	Volume: 261.25
Hydrophobic surface: 262.967	Hydrophilic surface: 227.16

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:

MMs00203013
ASINEX-ZINC00873925