MMsINC Database Search


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

MMsINC code: MMs01953922

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C)c1ccc(cc1)C(CCC(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H27NO3/c1-16(2)8-9-18(17-10-12-19(27-3)13-11-17)14-15-24-22(25)20-6-4-5-7-21(20)23(24)26/h4-7,10-13,16,18H,8-9,14-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8787 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -6.59235	SlogP: 4.9013	Reactive groups: 0

Topological Properties
Globularity: 0.103498	Sterimol/B1: 3.07234	Sterimol/B2: 3.81966	Sterimol/B3: 4.50091
Sterimol/B4: 10.4949	Sterimol/L: 16.4018

Surface and Volume Properties
Accessible surface: 669.654	Positive charged surface: 441.141	Negative charged surface: 228.513	Volume: 372.875
Hydrophobic surface: 543.802	Hydrophilic surface: 125.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.