MMsINC Database Search


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MMsINC code: MMs03958884

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)C(NC(=O)CCC(=O)NCCC)Cc1ccccc1)C

InChI:

InChI=1/C17H24N2O4/c1-3-11-18-15(20)9-10-16(21)19-14(17(22)23-2)12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3544 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.46604	SlogP: 1.19327	Reactive groups: 0

Topological Properties
Globularity: 0.04688	Sterimol/B1: 3.43801	Sterimol/B2: 3.63267	Sterimol/B3: 6.40538
Sterimol/B4: 6.57253	Sterimol/L: 17.3362

Surface and Volume Properties
Accessible surface: 632.752	Positive charged surface: 449.348	Negative charged surface: 183.405	Volume: 321.25
Hydrophobic surface: 499.654	Hydrophilic surface: 133.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.