MMsINC Database Search


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MMsINC code: MMs00529745

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

O(CCNC(=O)c1ccc(OCCCC)cc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H31NO3/c1-5-6-14-26-20-10-8-19(9-11-20)23(25)24-13-15-27-22-16-18(4)7-12-21(22)17(2)3/h7-12,16-17H,5-6,13-15H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9046 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -6.13514	SlogP: 5.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0983393	Sterimol/B1: 2.47939	Sterimol/B2: 4.5151	Sterimol/B3: 6.21385
Sterimol/B4: 8.6263	Sterimol/L: 19.5911

Surface and Volume Properties
Accessible surface: 739.095	Positive charged surface: 505.006	Negative charged surface: 234.089	Volume: 391.25
Hydrophobic surface: 630.736	Hydrophilic surface: 108.359

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.