MMsINC Database Search


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MMsINC code: MMs00613746

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N1CCCC1

InChI:

InChI=1/C17H25NO4/c1-4-20-14-11-13(17(19)18-9-7-8-10-18)12-15(21-5-2)16(14)22-6-3/h11-12H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2784 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.11017	SlogP: 3.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0658698	Sterimol/B1: 2.57382	Sterimol/B2: 2.97642	Sterimol/B3: 3.86027
Sterimol/B4: 9.93748	Sterimol/L: 14.4129

Surface and Volume Properties
Accessible surface: 599.867	Positive charged surface: 453.694	Negative charged surface: 146.173	Volume: 312.375
Hydrophobic surface: 480.32	Hydrophilic surface: 119.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.