MMsINC Database Search


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MMsINC code: MMs02500596

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

OC1CC(N2C=C(C)C(=O)NC2=O)CC1CO

InChI:

InChI=1/C11H16N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)9(15)3-8/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5749 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -0.54764	SlogP: -0.4262	Reactive groups: 0

Topological Properties
Globularity: 0.120703	Sterimol/B1: 2.18669	Sterimol/B2: 3.31771	Sterimol/B3: 3.68018
Sterimol/B4: 4.99095	Sterimol/L: 13.8384

Surface and Volume Properties
Accessible surface: 441.372	Positive charged surface: 308.049	Negative charged surface: 133.324	Volume: 218.25
Hydrophobic surface: 246.684	Hydrophilic surface: 194.688

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