MMsINC Database Search


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MMsINC code: MMs00083052

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CCC(O)=O

InChI:

InChI=1/C14H18N2O4/c17-13(5-6-14(18)19)15-11-3-1-2-4-12(11)16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.08 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.56554	SlogP: 1.3265	Reactive groups: 0

Topological Properties
Globularity: 0.0814011	Sterimol/B1: 2.52674	Sterimol/B2: 3.5084	Sterimol/B3: 3.73148
Sterimol/B4: 7.95337	Sterimol/L: 14.2785

Surface and Volume Properties
Accessible surface: 515.221	Positive charged surface: 369.158	Negative charged surface: 146.063	Volume: 260.25
Hydrophobic surface: 363.784	Hydrophilic surface: 151.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00083053
ASINEX-ZINC00153615