MMsINC Database Search


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MMsINC code: MMs02886887

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(c1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9843 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.09085	SlogP: 3.7041	Reactive groups: 0

Topological Properties
Globularity: 0.14736	Sterimol/B1: 3.04168	Sterimol/B2: 5.22373	Sterimol/B3: 5.33109
Sterimol/B4: 6.19896	Sterimol/L: 15.5987

Surface and Volume Properties
Accessible surface: 598.155	Positive charged surface: 388.878	Negative charged surface: 209.277	Volume: 334
Hydrophobic surface: 475.983	Hydrophilic surface: 122.172

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