MMsINC Database Search


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MMsINC code: MMs01618022

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(CC)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H23NO3/c1-4-14(2)16-8-10-18(11-9-16)21-20(23)13-24-19-7-5-6-17(12-19)15(3)22/h5-12,14H,4,13H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6639 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.76354	SlogP: 4.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0192704	Sterimol/B1: 2.47632	Sterimol/B2: 3.16526	Sterimol/B3: 4.37826
Sterimol/B4: 5.69318	Sterimol/L: 20.871

Surface and Volume Properties
Accessible surface: 626.504	Positive charged surface: 389.85	Negative charged surface: 236.654	Volume: 331.25
Hydrophobic surface: 488.07	Hydrophilic surface: 138.434

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.