MMsINC Database Search


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MMsINC code: MMs01391514

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)NC1(CCc1ccccc1)C

InChI:

InChI=1/C14H16N2O4/c1-14(8-7-10-5-3-2-4-6-10)12(19)16(9-11(17)18)13(20)15-14/h2-6H,7-9H2,1H3,(H,15,20)(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2933 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.64913	SlogP: -0.32043	Reactive groups: 0

Topological Properties
Globularity: 0.13514	Sterimol/B1: 2.01543	Sterimol/B2: 3.58026	Sterimol/B3: 4.27904
Sterimol/B4: 7.63948	Sterimol/L: 14.0314

Surface and Volume Properties
Accessible surface: 499.79	Positive charged surface: 267.376	Negative charged surface: 232.413	Volume: 255.375
Hydrophobic surface: 307.967	Hydrophilic surface: 191.823

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01391513
ENAMINE-ZINC03354138