MMsINC Database Search


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MMsINC code: MMs00052880

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)Cc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4542 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.4996	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0802146	Sterimol/B1: 2.7547	Sterimol/B2: 4.47448	Sterimol/B3: 4.6363
Sterimol/B4: 4.90331	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 591.815	Positive charged surface: 420.43	Negative charged surface: 171.384	Volume: 316.125
Hydrophobic surface: 416.385	Hydrophilic surface: 175.43

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

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.