MMsINC Database Search


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MMsINC code: MMs03958887

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C18H26N2O4/c1-3-4-12-19-16(21)10-11-17(22)20-15(18(23)24-2)13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,21)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3276 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.98126	SlogP: 1.58337	Reactive groups: 0

Topological Properties
Globularity: 0.0401973	Sterimol/B1: 3.08611	Sterimol/B2: 4.04552	Sterimol/B3: 6.34492
Sterimol/B4: 6.63433	Sterimol/L: 18.5775

Surface and Volume Properties
Accessible surface: 664.191	Positive charged surface: 476.905	Negative charged surface: 187.286	Volume: 340.5
Hydrophobic surface: 528.548	Hydrophilic surface: 135.643

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.