MMsINC Database Search


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MMsINC code: MMs02210720

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

OC(=O)c1ccccc1N/C(/O)=C/C(=O)NCCO

InChI:

InChI=1/C12H14N2O5/c15-6-5-13-10(16)7-11(17)14-9-4-2-1-3-8(9)12(18)19/h1-4,7,14-15,17H,5-6H2,(H,13,16)(H,18,19)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1247 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.35663	SlogP: 0.3046	Reactive groups: 0

Topological Properties
Globularity: 0.019863	Sterimol/B1: 2.95123	Sterimol/B2: 3.12699	Sterimol/B3: 3.28157
Sterimol/B4: 6.46438	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 490.273	Positive charged surface: 329.449	Negative charged surface: 160.824	Volume: 237
Hydrophobic surface: 280.7	Hydrophilic surface: 209.573

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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