MMsINC Database Search


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MMsINC code: MMs00538157

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(CCNC(=O)COc1ccc(cc1)C(C)(C)C)c1ccccc1C

InChI:

InChI=1/C21H27NO3/c1-16-7-5-6-8-19(16)24-14-13-22-20(23)15-25-18-11-9-17(10-12-18)21(2,3)4/h5-12H,13-15H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.168 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.6326	SlogP: 3.86652	Reactive groups: 0

Topological Properties
Globularity: 0.0397207	Sterimol/B1: 2.19543	Sterimol/B2: 2.69527	Sterimol/B3: 5.41037
Sterimol/B4: 6.81577	Sterimol/L: 20.1426

Surface and Volume Properties
Accessible surface: 673.805	Positive charged surface: 442.808	Negative charged surface: 230.997	Volume: 355.375
Hydrophobic surface: 566.438	Hydrophilic surface: 107.367

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.