MMsINC Database Search


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MMsINC code: MMs00257120

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1NCCCO)CC

InChI:

InChI=1/C17H20N2O5/c1-3-24-17(22)13-10-19-14-6-5-11(16(21)23-2)9-12(14)15(13)18-7-4-8-20/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.932 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.85978	SlogP: 1.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0363031	Sterimol/B1: 2.76484	Sterimol/B2: 3.14796	Sterimol/B3: 3.95565
Sterimol/B4: 9.17874	Sterimol/L: 18.1212

Surface and Volume Properties
Accessible surface: 599.281	Positive charged surface: 448.908	Negative charged surface: 146.612	Volume: 313.625
Hydrophobic surface: 423.006	Hydrophilic surface: 176.275

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.