MMsINC Database Search


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MMsINC code: MMs01009402

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)N2CCCC2C(O)=O)cc1

InChI:

InChI=1/C14H18N2O4/c1-2-20-11-7-5-10(6-8-11)15-14(19)16-9-3-4-12(16)13(17)18/h5-8,12H,2-4,9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9825 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.24801	SlogP: 2.1662	Reactive groups: 0

Topological Properties
Globularity: 0.042531	Sterimol/B1: 3.39597	Sterimol/B2: 3.43478	Sterimol/B3: 4.12833
Sterimol/B4: 4.51717	Sterimol/L: 16.7938

Surface and Volume Properties
Accessible surface: 531.832	Positive charged surface: 358.154	Negative charged surface: 173.678	Volume: 261.5
Hydrophobic surface: 384.749	Hydrophilic surface: 147.083

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

MMs01009403
CHEMDIV-ZINC06746574