MMsINC Database Search


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MMsINC code: MMs01329090

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)NC1CC1

InChI:

InChI=1/C18H24N2O5/c1-12(2)16(17(22)24-11-15(21)19-14-8-9-14)20-18(23)25-10-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3,(H,19,21)(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7044 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.4717	SlogP: 2.0256	Reactive groups: 0

Topological Properties
Globularity: 0.037376	Sterimol/B1: 1.969	Sterimol/B2: 3.28629	Sterimol/B3: 4.99498
Sterimol/B4: 7.07611	Sterimol/L: 21.2367

Surface and Volume Properties
Accessible surface: 668.593	Positive charged surface: 427.497	Negative charged surface: 241.096	Volume: 340
Hydrophobic surface: 459.587	Hydrophilic surface: 209.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.