MMsINC Database Search


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MMsINC code: MMs03872207

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NCCCCCC(OC)=O)CC

InChI:

InChI=1/C17H24N2O5/c1-3-24-16(21)13-9-6-7-10-14(13)19-17(22)18-12-8-4-5-11-15(20)23-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5859 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.03253	SlogP: 2.7182	Reactive groups: 1

Topological Properties
Globularity: 0.0131108	Sterimol/B1: 2.57365	Sterimol/B2: 2.70043	Sterimol/B3: 3.12899
Sterimol/B4: 9.47816	Sterimol/L: 21.5318

Surface and Volume Properties
Accessible surface: 666.402	Positive charged surface: 490.616	Negative charged surface: 175.786	Volume: 328
Hydrophobic surface: 515.645	Hydrophilic surface: 150.757

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