MMsINC Database Search


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MMsINC code: MMs01456804

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-14-9-10-17(11-15(14)2)12-20(23)24-13-19(22)21-16(3)18-7-5-4-6-8-18/h4-11,16H,12-13H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8632 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.0436	SlogP: 3.36201	Reactive groups: 1

Topological Properties
Globularity: 0.0500501	Sterimol/B1: 2.66436	Sterimol/B2: 3.65253	Sterimol/B3: 4.21007
Sterimol/B4: 5.83969	Sterimol/L: 19.927

Surface and Volume Properties
Accessible surface: 640.843	Positive charged surface: 394.827	Negative charged surface: 246.015	Volume: 331.25
Hydrophobic surface: 548.308	Hydrophilic surface: 92.535

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.