MMsINC Database Search


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MMsINC code: MMs00128698

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc2C=C(CN(C(=O)CC)CCO)C(=O)Nc2cc1OC

InChI:

InChI=1/C17H22N2O5/c1-4-16(21)19(5-6-20)10-12-7-11-8-14(23-2)15(24-3)9-13(11)18-17(12)22/h7-9,20H,4-6,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0541 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.39871	SlogP: 1.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0698949	Sterimol/B1: 2.23433	Sterimol/B2: 2.39228	Sterimol/B3: 4.88513
Sterimol/B4: 7.64334	Sterimol/L: 15.3758

Surface and Volume Properties
Accessible surface: 585.968	Positive charged surface: 465.644	Negative charged surface: 120.324	Volume: 315.5
Hydrophobic surface: 425.598	Hydrophilic surface: 160.37

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.