MMsINC Database Search


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MMsINC code: MMs00014581

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C#N)C(O)=O

InChI:

InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2267 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.9977	SlogP: 2.07865	Reactive groups: 0

Topological Properties
Globularity: 0.149129	Sterimol/B1: 4.12388	Sterimol/B2: 4.3801	Sterimol/B3: 5.4803
Sterimol/B4: 5.82098	Sterimol/L: 13.8237

Surface and Volume Properties
Accessible surface: 546.959	Positive charged surface: 321.375	Negative charged surface: 225.585	Volume: 278.125
Hydrophobic surface: 299.224	Hydrophilic surface: 247.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00014582
ACROSORGANICS-ZINC02569507