MMsINC Database Search


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MMsINC code: MMs00068692

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1CCCC1COC(=O)C=1C(NC(=O)NC=1C)c1ccc(O)cc1

InChI:

InChI=1/C17H20N2O5/c1-10-14(16(21)24-9-13-3-2-8-23-13)15(19-17(22)18-10)11-4-6-12(20)7-5-11/h4-7,13,15,20H,2-3,8-9H2,1H3,(H2,18,19,22)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4419 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.85063	SlogP: 1.8378	Reactive groups: 0

Topological Properties
Globularity: 0.135094	Sterimol/B1: 2.23207	Sterimol/B2: 2.49896	Sterimol/B3: 4.96847
Sterimol/B4: 9.94577	Sterimol/L: 14.8356

Surface and Volume Properties
Accessible surface: 558.024	Positive charged surface: 380.478	Negative charged surface: 177.546	Volume: 303
Hydrophobic surface: 381.348	Hydrophilic surface: 176.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.