MMsINC Database Search


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MMsINC code: MMs02258789

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2699 kcal/mol

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

Topological Properties
Globularity: 0.167906	Sterimol/B1: 3.86797	Sterimol/B2: 4.23076	Sterimol/B3: 4.42187
Sterimol/B4: 6.4648	Sterimol/L: 12.3994

Surface and Volume Properties
Accessible surface: 476.758	Positive charged surface: 266.566	Negative charged surface: 210.191	Volume: 236.75
Hydrophobic surface: 222.254	Hydrophilic surface: 254.504

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

MMs02258790
NCID-ZINC01606951