MMsINC Database Search


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MMsINC code: MMs02520089

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC(N(C)C(C1)C)(C)C

InChI:

InChI=1/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1818 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -2.99597	SlogP: 2.62	Reactive groups: 0

Topological Properties
Globularity: 0.148542	Sterimol/B1: 1.969	Sterimol/B2: 3.43912	Sterimol/B3: 5.11042
Sterimol/B4: 6.88435	Sterimol/L: 13.6384

Surface and Volume Properties
Accessible surface: 538.557	Positive charged surface: 361.117	Negative charged surface: 177.44	Volume: 298
Hydrophobic surface: 419.133	Hydrophilic surface: 119.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02520090
NIH-ZINC00000283