MMsINC Database Search


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MMsINC code: MMs00602791

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O(C(=O)CCC(=O)NCc1ccccc1)C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C21H31NO3/c1-21(2,3)17-9-11-18(12-10-17)25-20(24)14-13-19(23)22-15-16-7-5-4-6-8-16/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)=55.4675 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -5.23504	SlogP: 4.4975	Reactive groups: 1

Topological Properties
Globularity: 0.0349415	Sterimol/B1: 3.44411	Sterimol/B2: 3.6316	Sterimol/B3: 3.84196
Sterimol/B4: 4.56919	Sterimol/L: 21.7095

Surface and Volume Properties
Accessible surface: 667.512	Positive charged surface: 453.819	Negative charged surface: 213.693	Volume: 364.5
Hydrophobic surface: 532.379	Hydrophilic surface: 135.133

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.