MMsINC Database Search


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MMsINC code: MMs01275153

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)C1(CC1)c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-15(16-8-4-2-5-9-16)21-18(22)14-24-19(23)20(12-13-20)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6811 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.39726	SlogP: 3.2343	Reactive groups: 0

Topological Properties
Globularity: 0.0438879	Sterimol/B1: 2.43156	Sterimol/B2: 3.43314	Sterimol/B3: 4.66163
Sterimol/B4: 6.65232	Sterimol/L: 17.8503

Surface and Volume Properties
Accessible surface: 609.938	Positive charged surface: 346.018	Negative charged surface: 263.92	Volume: 326.625
Hydrophobic surface: 487.794	Hydrophilic surface: 122.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.