MMsINC Database Search


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MMsINC code: MMs03075633

Type: Neutral
Formula: C₁₂H₁₈N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CCC)C(=O)NC1=O

InChI:

InChI=1/C12H18N2O5/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8439 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -1.32335	SlogP: -0.3096	Reactive groups: 0

Topological Properties
Globularity: 0.114987	Sterimol/B1: 2.9538	Sterimol/B2: 3.60297	Sterimol/B3: 4.50806
Sterimol/B4: 4.89252	Sterimol/L: 14.6288

Surface and Volume Properties
Accessible surface: 490.38	Positive charged surface: 348.624	Negative charged surface: 141.756	Volume: 243.875
Hydrophobic surface: 262.359	Hydrophilic surface: 228.021

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

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.