MMsINC Database Search


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MMsINC code: MMs01697828

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(=O)NC(CC)(C)C

InChI:

InChI=1/C20H25NO3/c1-5-20(2,3)21-19(22)16-11-12-17(18(13-16)23-4)24-14-15-9-7-6-8-10-15/h6-13H,5,14H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.84 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.58307	SlogP: 4.459	Reactive groups: 0

Topological Properties
Globularity: 0.0426234	Sterimol/B1: 2.48434	Sterimol/B2: 3.62347	Sterimol/B3: 3.62484
Sterimol/B4: 7.92777	Sterimol/L: 19.297

Surface and Volume Properties
Accessible surface: 630.874	Positive charged surface: 416.541	Negative charged surface: 214.333	Volume: 337.5
Hydrophobic surface: 537.383	Hydrophilic surface: 93.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.