MMsINC Database Search


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MMsINC code: MMs00320642

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)CC)CCCO

InChI:

InChI=1/C17H20N2O5/c1-2-16(21)19(4-3-5-20)9-12-6-11-7-14-15(24-10-23-14)8-13(11)18-17(12)22/h6-8,20H,2-5,9-10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8848 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.45482	SlogP: 1.3718	Reactive groups: 0

Topological Properties
Globularity: 0.115662	Sterimol/B1: 2.37846	Sterimol/B2: 2.61181	Sterimol/B3: 5.03892
Sterimol/B4: 9.73259	Sterimol/L: 14.3026

Surface and Volume Properties
Accessible surface: 557.984	Positive charged surface: 397.39	Negative charged surface: 160.593	Volume: 301.625
Hydrophobic surface: 344.53	Hydrophilic surface: 213.454

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.