MMsINC Database Search


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MMsINC code: MMs01703973

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c1-19-9-5-8-15(19)18(22)24-16(14-6-3-2-4-7-14)17(21)20-10-12-23-13-11-20/h2-9,16H,10-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4563 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.38272	SlogP: 2.2367	Reactive groups: 0

Topological Properties
Globularity: 0.164296	Sterimol/B1: 2.87533	Sterimol/B2: 3.50125	Sterimol/B3: 5.51793
Sterimol/B4: 7.37338	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 562.848	Positive charged surface: 376.927	Negative charged surface: 185.922	Volume: 315
Hydrophobic surface: 468.087	Hydrophilic surface: 94.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.