MMsINC Database Search


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MMsINC code: MMs02287018

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C(=O)C(NC(=O)C)(Cc1c2c([nH]c1)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C18H22N2O5/c1-4-24-16(22)18(20-12(3)21,17(23)25-5-2)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,19H,4-5,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9968 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.3605	SlogP: 1.71147	Reactive groups: 0

Topological Properties
Globularity: 0.190213	Sterimol/B1: 2.65511	Sterimol/B2: 3.50526	Sterimol/B3: 5.44371
Sterimol/B4: 8.44002	Sterimol/L: 16.1941

Surface and Volume Properties
Accessible surface: 613.477	Positive charged surface: 390.76	Negative charged surface: 217.138	Volume: 329.375
Hydrophobic surface: 467.765	Hydrophilic surface: 145.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.