MMsINC Database Search


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MMsINC code: MMs02500594

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2925 kcal/mol

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

Topological Properties
Globularity: 0.119806	Sterimol/B1: 2.40458	Sterimol/B2: 3.50447	Sterimol/B3: 3.99838
Sterimol/B4: 5.102	Sterimol/L: 13.9594

Surface and Volume Properties
Accessible surface: 436.051	Positive charged surface: 313.825	Negative charged surface: 122.226	Volume: 219.25
Hydrophobic surface: 254.281	Hydrophilic surface: 181.77

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.