MMsINC Database Search


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MMsINC code: MMs00140522

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O1CCC(CC1)(C(=O)NC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H25NO3/c1-4-13(2)18-16(19)17(9-11-21-12-10-17)14-5-7-15(20-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1051 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -2.94319	SlogP: 2.6581	Reactive groups: 0

Topological Properties
Globularity: 0.223841	Sterimol/B1: 2.34866	Sterimol/B2: 3.33518	Sterimol/B3: 5.35982
Sterimol/B4: 7.24798	Sterimol/L: 14.2585

Surface and Volume Properties
Accessible surface: 531.361	Positive charged surface: 400.34	Negative charged surface: 131.021	Volume: 300.375
Hydrophobic surface: 453.362	Hydrophilic surface: 77.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.