MMsINC Database Search


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MMsINC code: MMs00822256

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)C)c(OC)cc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C18H20N2O4/c1-11-6-5-7-13(8-11)18(22)20-15-10-16(23-3)14(19-12(2)21)9-17(15)24-4/h5-10H,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.618 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.139	SlogP: 3.22292	Reactive groups: 0

Topological Properties
Globularity: 0.0221801	Sterimol/B1: 2.29403	Sterimol/B2: 3.75383	Sterimol/B3: 4.9352
Sterimol/B4: 7.21414	Sterimol/L: 18.0109

Surface and Volume Properties
Accessible surface: 597.597	Positive charged surface: 421.582	Negative charged surface: 176.015	Volume: 315
Hydrophobic surface: 510.772	Hydrophilic surface: 86.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.