MMsINC Database Search


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MMsINC code: MMs01341586

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C(OCC(=O)Nc1ccccc1C(C)C)=O)C)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-14(2)17-11-7-8-12-18(17)21-19(22)13-24-20(23)15(3)25-16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.55 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.35798	SlogP: 3.7592	Reactive groups: 0

Topological Properties
Globularity: 0.0436018	Sterimol/B1: 2.60793	Sterimol/B2: 3.12579	Sterimol/B3: 4.629
Sterimol/B4: 7.26128	Sterimol/L: 19.0048

Surface and Volume Properties
Accessible surface: 639.888	Positive charged surface: 391.067	Negative charged surface: 248.821	Volume: 338.875
Hydrophobic surface: 506.258	Hydrophilic surface: 133.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.