MMsINC Database Search


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MMsINC code: MMs01601828

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)COC)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C18H24N2O5/c1-24-11-13-7-9-14(10-8-13)17(22)25-12-16(21)20-18(23)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5655 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.75505	SlogP: 2.4147	Reactive groups: 0

Topological Properties
Globularity: 0.0164458	Sterimol/B1: 2.26753	Sterimol/B2: 2.74404	Sterimol/B3: 3.79258
Sterimol/B4: 6.62808	Sterimol/L: 22.2995

Surface and Volume Properties
Accessible surface: 655.295	Positive charged surface: 480.146	Negative charged surface: 175.15	Volume: 335.625
Hydrophobic surface: 504.858	Hydrophilic surface: 150.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.