MMsINC Database Search


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MMsINC code: MMs00326184

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O1CCCC1C(CC(=O)[O-])C(=O)NCc1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0081 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.12072	SlogP: 0.5044	Reactive groups: 0

Topological Properties
Globularity: 0.124894	Sterimol/B1: 3.16848	Sterimol/B2: 3.97312	Sterimol/B3: 4.40034
Sterimol/B4: 4.68688	Sterimol/L: 14.4195

Surface and Volume Properties
Accessible surface: 496.812	Positive charged surface: 304.32	Negative charged surface: 192.492	Volume: 264.25
Hydrophobic surface: 364.889	Hydrophilic surface: 131.923

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:

MMs00326183
ASINEX-ZINC04337127