MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02570624

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(C(=O)COc1ccc(cc1)C(=O)Nc1ccccc1CC)C1CCCCC1

InChI:

InChI=1/C23H27NO4/c1-2-17-8-6-7-11-21(17)24-23(26)18-12-14-19(15-13-18)27-16-22(25)28-20-9-4-3-5-10-20/h6-8,11-15,20H,2-5,9-10,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.864 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.96025	SlogP: 4.75597	Reactive groups: 1

Topological Properties
Globularity: 0.0180229	Sterimol/B1: 2.35776	Sterimol/B2: 2.80251	Sterimol/B3: 3.75165
Sterimol/B4: 8.02465	Sterimol/L: 22.7366

Surface and Volume Properties
Accessible surface: 695.915	Positive charged surface: 452.016	Negative charged surface: 243.899	Volume: 381.625
Hydrophobic surface: 604.039	Hydrophilic surface: 91.876

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.