MMsINC Database Search


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MMsINC code: MMs00718654

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(CCC(C)C)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C17H20N2O5/c1-10(2)6-7-24-13-5-4-11(9-14(13)23-3)8-12-15(20)18-17(22)19-16(12)21/h4-5,8-10H,6-7H2,1-3H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7082 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -4.47128	SlogP: 1.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0396093	Sterimol/B1: 2.50787	Sterimol/B2: 3.136	Sterimol/B3: 3.72653
Sterimol/B4: 8.86171	Sterimol/L: 17.1067

Surface and Volume Properties
Accessible surface: 591.294	Positive charged surface: 406.645	Negative charged surface: 184.65	Volume: 307.375
Hydrophobic surface: 356.877	Hydrophilic surface: 234.417

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.