MMsINC Database Search


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MMsINC code: MMs00609614

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccccc1C(CC)C

InChI:

InChI=1/C20H23NO3/c1-4-14(2)18-7-5-6-8-19(18)24-13-20(23)21-17-11-9-16(10-12-17)15(3)22/h5-12,14H,4,13H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.856 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.45009	SlogP: 4.4202	Reactive groups: 0

Topological Properties
Globularity: 0.033738	Sterimol/B1: 2.11774	Sterimol/B2: 2.69999	Sterimol/B3: 4.46702
Sterimol/B4: 8.95707	Sterimol/L: 17.666

Surface and Volume Properties
Accessible surface: 623.11	Positive charged surface: 380.828	Negative charged surface: 242.282	Volume: 330.375
Hydrophobic surface: 492.351	Hydrophilic surface: 130.759

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.