MMsINC Database Search


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MMsINC code: MMs03707015

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O1c2cc(ccc2OC1)C(=O)NC(C(=O)N(CCC)CCC)CO

InChI:

InChI=1/C17H24N2O5/c1-3-7-19(8-4-2)17(22)13(10-20)18-16(21)12-5-6-14-15(9-12)24-11-23-14/h5-6,9,13,20H,3-4,7-8,10-11H2,1-2H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6507 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.40811	SlogP: 1.1546	Reactive groups: 0

Topological Properties
Globularity: 0.0730883	Sterimol/B1: 2.14522	Sterimol/B2: 2.7675	Sterimol/B3: 5.48941
Sterimol/B4: 8.47921	Sterimol/L: 17.8721

Surface and Volume Properties
Accessible surface: 609.106	Positive charged surface: 421.444	Negative charged surface: 187.662	Volume: 324.375
Hydrophobic surface: 410.504	Hydrophilic surface: 198.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.