MMsINC Database Search


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MMsINC code: MMs02647272

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C18H26N2O4/c1-11(2)10-24-18(23)20-9-14(21)8-16(20)17(22)19-15-7-12(3)5-6-13(15)4/h5-7,11,14,16,21H,8-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8735 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.24358	SlogP: 2.46974	Reactive groups: 0

Topological Properties
Globularity: 0.0537604	Sterimol/B1: 2.27094	Sterimol/B2: 2.57215	Sterimol/B3: 4.50793
Sterimol/B4: 10.1592	Sterimol/L: 16.5406

Surface and Volume Properties
Accessible surface: 631.13	Positive charged surface: 438.633	Negative charged surface: 192.497	Volume: 334.75
Hydrophobic surface: 489.326	Hydrophilic surface: 141.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.