MMsINC Database Search


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MMsINC code: MMs02500600

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)=33.7924 kcal/mol

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

Topological Properties
Globularity: 0.138851	Sterimol/B1: 2.5997	Sterimol/B2: 2.69013	Sterimol/B3: 4.46702
Sterimol/B4: 5.52076	Sterimol/L: 13.411

Surface and Volume Properties
Accessible surface: 451.326	Positive charged surface: 310.34	Negative charged surface: 140.986	Volume: 233.25
Hydrophobic surface: 237.891	Hydrophilic surface: 213.435

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.