MMsINC Database Search


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MMsINC code: MMs01525841

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H31NO3/c1-21(2,3)18-11-9-17(10-12-18)20(24)25-15-19(23)22-14-13-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,22,23)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4066 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -5.91605	SlogP: 3.74097	Reactive groups: 0

Topological Properties
Globularity: 0.0487127	Sterimol/B1: 2.27074	Sterimol/B2: 3.0102	Sterimol/B3: 5.1537
Sterimol/B4: 6.43483	Sterimol/L: 20.1337

Surface and Volume Properties
Accessible surface: 651.317	Positive charged surface: 446.008	Negative charged surface: 205.309	Volume: 361
Hydrophobic surface: 525.498	Hydrophilic surface: 125.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.