MMsINC Database Search


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MMsINC code: MMs02251736

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1N(C(CCC(O)=O)C(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C13H12N2O5/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-4,9H,5-6H2,(H2,14,18)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8101 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.29282	SlogP: 0.0013	Reactive groups: 0

Topological Properties
Globularity: 0.163635	Sterimol/B1: 3.80487	Sterimol/B2: 4.47341	Sterimol/B3: 5.15571
Sterimol/B4: 5.54146	Sterimol/L: 12.314

Surface and Volume Properties
Accessible surface: 473.761	Positive charged surface: 259.153	Negative charged surface: 214.608	Volume: 236.625
Hydrophobic surface: 221.754	Hydrophilic surface: 252.007

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

MMs02251737
NCID-ZINC01598029