MMsINC Database Search


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MMsINC code: MMs01337720

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H24N2O4/c1-12(21)13-7-9-14(10-8-13)19-16(22)15-6-5-11-20(15)17(23)24-18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7551 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.57665	SlogP: 3.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0839726	Sterimol/B1: 3.61291	Sterimol/B2: 3.83731	Sterimol/B3: 3.98285
Sterimol/B4: 7.54539	Sterimol/L: 17.0005

Surface and Volume Properties
Accessible surface: 613.805	Positive charged surface: 412.554	Negative charged surface: 201.251	Volume: 327.625
Hydrophobic surface: 479.586	Hydrophilic surface: 134.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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.