MMsINC Database Search


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MMsINC code: MMs01737525

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCC(C)C)=C2O)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8901 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.73161	SlogP: 2.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0393428	Sterimol/B1: 2.3709	Sterimol/B2: 4.64535	Sterimol/B3: 5.47963
Sterimol/B4: 5.78361	Sterimol/L: 18.4801

Surface and Volume Properties
Accessible surface: 602.022	Positive charged surface: 443.395	Negative charged surface: 158.627	Volume: 316.125
Hydrophobic surface: 407.116	Hydrophilic surface: 194.906

Pharmacophoric Properties
Hydrogen bond donors: 3	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.