MMsINC Database Search


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MMsINC code: MMs02263749

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)9(15)3-8/h2,4,8-9,14-15H,3,5H2,1H3,(H,12,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.53946 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.78495	SlogP: -0.5061	Reactive groups: 0

Topological Properties
Globularity: 0.141701	Sterimol/B1: 2.54741	Sterimol/B2: 3.93416	Sterimol/B3: 4.233
Sterimol/B4: 4.50522	Sterimol/L: 12.6987

Surface and Volume Properties
Accessible surface: 431.549	Positive charged surface: 291.874	Negative charged surface: 139.675	Volume: 214.5
Hydrophobic surface: 223.743	Hydrophilic surface: 207.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.