MMsINC Database Search


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MMsINC code: MMs03779801

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O1C(CO)C(C#C)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C12H14N2O5/c1-3-7-8(5-15)19-11(9(7)16)14-4-6(2)10(17)13-12(14)18/h1,4,7-9,11,15-16H,5H2,2H3,(H,13,17,18)/t7-,8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3588 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -0.76627	SlogP: -1.23049	Reactive groups: 0

Topological Properties
Globularity: 0.139952	Sterimol/B1: 2.35464	Sterimol/B2: 4.15416	Sterimol/B3: 4.74817
Sterimol/B4: 4.96642	Sterimol/L: 13.585

Surface and Volume Properties
Accessible surface: 469.905	Positive charged surface: 289.592	Negative charged surface: 180.313	Volume: 235.75
Hydrophobic surface: 271.505	Hydrophilic surface: 198.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.