MMsINC Database Search


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MMsINC code: MMs02068513

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1C(COC12CCCCC2)CNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4/c1-13-5-7-14(8-6-13)20-17(22)16(21)19-11-15-12-23-18(24-15)9-3-2-4-10-18/h5-8,15H,2-4,9-12H2,1H3,(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)=83.9783 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.19468	SlogP: 2.12552	Reactive groups: 0

Topological Properties
Globularity: 0.0545728	Sterimol/B1: 3.221	Sterimol/B2: 3.4669	Sterimol/B3: 4.20582
Sterimol/B4: 6.44303	Sterimol/L: 17.9685

Surface and Volume Properties
Accessible surface: 618.608	Positive charged surface: 428.516	Negative charged surface: 190.092	Volume: 322.375
Hydrophobic surface: 510.921	Hydrophilic surface: 107.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.