MMsINC Database Search


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MMsINC code: MMs01309613

Type: Neutral
Formula: C₂₂H₃₃NO₃

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)N1CCCCC1

InChI:

InChI=1/C22H33NO3/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)20(25)26-15-19(24)23-10-8-7-9-11-23/h12-14H,7-11,15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5781 kcal/mol

Physical Properties
Molecular Weight: 359.51 g/mol	logS: -6.6265	SlogP: 4.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0438213	Sterimol/B1: 2.19242	Sterimol/B2: 3.57126	Sterimol/B3: 3.69084
Sterimol/B4: 9.4818	Sterimol/L: 17.6759

Surface and Volume Properties
Accessible surface: 675.973	Positive charged surface: 480.145	Negative charged surface: 195.828	Volume: 383.375
Hydrophobic surface: 501.435	Hydrophilic surface: 174.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.