MMsINC Database Search


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MMsINC code: MMs02511170

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C)c1c2[nH]c(cc2c2CCN(c2c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H20N2O5/c1-4-23-16(20)12-8-11-10-6-7-19(17(21)24-5-2)13(10)9-14(22-3)15(11)18-12/h8-9,18H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7893 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.27102	SlogP: 2.87217	Reactive groups: 0

Topological Properties
Globularity: 0.0114268	Sterimol/B1: 2.38046	Sterimol/B2: 2.38066	Sterimol/B3: 5.00241
Sterimol/B4: 5.82163	Sterimol/L: 20.2092

Surface and Volume Properties
Accessible surface: 607.969	Positive charged surface: 451.928	Negative charged surface: 150.846	Volume: 311.25
Hydrophobic surface: 455.724	Hydrophilic surface: 152.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.