MMsINC Database Search


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MMsINC code: MMs00730480

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C17H24N2O5/c1-22-13-10-12(11-14(23-2)16(13)24-3)17(21)18-7-5-9-19-8-4-6-15(19)20/h10-11H,4-9H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5598 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.18303	SlogP: 1.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0333091	Sterimol/B1: 1.969	Sterimol/B2: 3.48437	Sterimol/B3: 3.84376
Sterimol/B4: 8.6297	Sterimol/L: 18.015

Surface and Volume Properties
Accessible surface: 635.259	Positive charged surface: 511.298	Negative charged surface: 123.961	Volume: 326
Hydrophobic surface: 532.193	Hydrophilic surface: 103.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.