MMsINC Database Search


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MMsINC code: MMs00365798

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2(CCCC2)c2ccccc2)cc1)CCCC

InChI:

InChI=1/C23H27NO3/c1-2-3-17-27-21(25)18-11-13-20(14-12-18)24-22(26)23(15-7-8-16-23)19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.731 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -6.17421	SlogP: 5.094	Reactive groups: 0

Topological Properties
Globularity: 0.0495549	Sterimol/B1: 2.51918	Sterimol/B2: 4.20445	Sterimol/B3: 4.9451
Sterimol/B4: 6.50539	Sterimol/L: 20.6184

Surface and Volume Properties
Accessible surface: 678.873	Positive charged surface: 440.099	Negative charged surface: 238.774	Volume: 374.375
Hydrophobic surface: 597.489	Hydrophilic surface: 81.384

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.