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MMsINC code: MMs03779543

Type: Neutral
Formula: C₁₂H₁₈N₂O₄

SMILES:

OC1CC(N2C=C(C)C(=O)NC2=O)C(C)C1CO

InChI:

InChI=1/C12H18N2O4/c1-6-4-14(12(18)13-11(6)17)9-3-10(16)8(5-15)7(9)2/h4,7-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1431 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -0.74941	SlogP: -0.1802	Reactive groups: 0

Topological Properties
Globularity: 0.18516	Sterimol/B1: 2.75484	Sterimol/B2: 4.04215	Sterimol/B3: 4.20113
Sterimol/B4: 5.15786	Sterimol/L: 13.8083

Surface and Volume Properties
Accessible surface: 454.16	Positive charged surface: 312.353	Negative charged surface: 141.807	Volume: 235
Hydrophobic surface: 243.385	Hydrophilic surface: 210.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.