MMsINC Database Search


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MMsINC code: MMs00485103

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C14H16N2O4/c17-12-7-6-10(15-12)13(18)16-11(14(19)20)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.72 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.99342	SlogP: 0.07707	Reactive groups: 0

Topological Properties
Globularity: 0.122313	Sterimol/B1: 2.4735	Sterimol/B2: 3.39272	Sterimol/B3: 3.53223
Sterimol/B4: 8.72807	Sterimol/L: 13.2079

Surface and Volume Properties
Accessible surface: 499.331	Positive charged surface: 296.732	Negative charged surface: 202.599	Volume: 256
Hydrophobic surface: 310.123	Hydrophilic surface: 189.208

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00485104
BACHEM-ZINC04899616