MMsINC Database Search


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MMsINC code: MMs00935272

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C18H26N2O4/c1-3-4-12-19-18(23)16(20-14(2)21)10-11-17(22)24-13-15-8-6-5-7-9-15/h5-9,16H,3-4,10-13H2,1-2H3,(H,19,23)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5562 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.247	SlogP: 2.1974	Reactive groups: 1

Topological Properties
Globularity: 0.0325082	Sterimol/B1: 2.27165	Sterimol/B2: 3.32769	Sterimol/B3: 3.39289
Sterimol/B4: 9.76547	Sterimol/L: 20.5306

Surface and Volume Properties
Accessible surface: 667.525	Positive charged surface: 452.649	Negative charged surface: 214.876	Volume: 339.125
Hydrophobic surface: 527.517	Hydrophilic surface: 140.008

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.