MMsINC Database Search


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MMsINC code: MMs01649299

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O1c2c(CC1(C)C)cccc2OCC(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7557 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -4.05592	SlogP: 2.94117	Reactive groups: 0

Topological Properties
Globularity: 0.0303707	Sterimol/B1: 2.66367	Sterimol/B2: 3.15605	Sterimol/B3: 4.36421
Sterimol/B4: 7.1791	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 596.773	Positive charged surface: 416.101	Negative charged surface: 180.672	Volume: 304.625
Hydrophobic surface: 447.611	Hydrophilic surface: 149.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.