MMsINC Database Search


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MMsINC code: MMs02285225

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O=C1N(CC(=O)NC(CC)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C14H14N2O5/c1-2-10(14(20)21)15-11(17)7-16-12(18)8-5-3-4-6-9(8)13(16)19/h3-6,10H,2,7H2,1H3,(H,15,17)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7969 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.63212	SlogP: 0.262	Reactive groups: 0

Topological Properties
Globularity: 0.0694882	Sterimol/B1: 2.53792	Sterimol/B2: 2.5993	Sterimol/B3: 4.22029
Sterimol/B4: 6.42587	Sterimol/L: 15.6895

Surface and Volume Properties
Accessible surface: 503.105	Positive charged surface: 296.071	Negative charged surface: 207.034	Volume: 256.25
Hydrophobic surface: 285.031	Hydrophilic surface: 218.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02285226
NCID-ZINC01643985