MMsINC Database Search


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MMsINC code: MMs00320669

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1CCOc2c1cc1C=C(CN(C(=O)CC)CCO)C(=O)Nc1c2

InChI:

InChI=1/C17H20N2O5/c1-2-16(21)19(3-4-20)10-12-7-11-8-14-15(24-6-5-23-14)9-13(11)18-17(12)22/h7-9,20H,2-6,10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1277 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.54755	SlogP: 1.0242	Reactive groups: 0

Topological Properties
Globularity: 0.0699468	Sterimol/B1: 2.26637	Sterimol/B2: 2.51515	Sterimol/B3: 4.79818
Sterimol/B4: 7.33883	Sterimol/L: 16.0319

Surface and Volume Properties
Accessible surface: 561.464	Positive charged surface: 425.933	Negative charged surface: 135.531	Volume: 305.25
Hydrophobic surface: 398.252	Hydrophilic surface: 163.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.