MMsINC Database Search


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MMsINC code: MMs00002627

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

OC(=O)CN(CC(=O)Nc1c(cccc1C)C)CC(O)=O

InChI:

InChI=1/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.94 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.79748	SlogP: 0.71314	Reactive groups: 0

Topological Properties
Globularity: 0.0684638	Sterimol/B1: 2.76586	Sterimol/B2: 2.78251	Sterimol/B3: 3.8096
Sterimol/B4: 7.35463	Sterimol/L: 13.6362

Surface and Volume Properties
Accessible surface: 517.085	Positive charged surface: 321.104	Negative charged surface: 195.981	Volume: 271
Hydrophobic surface: 311.285	Hydrophilic surface: 205.8

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00002628
ACROSORGANICS-ZINC00001618