MMsINC Database Search


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

MMsINC code: MMs03099037

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(C(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CO)C

InChI:

InChI=1/C23H23NO3/c1-27-22(26)21(17-25)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24-25H,17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.714 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -4.86681	SlogP: 3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.494365	Sterimol/B1: 4.57624	Sterimol/B2: 4.90664	Sterimol/B3: 6.34824
Sterimol/B4: 6.37409	Sterimol/L: 14.2172

Surface and Volume Properties
Accessible surface: 606.185	Positive charged surface: 384.262	Negative charged surface: 221.924	Volume: 359.375
Hydrophobic surface: 534.255	Hydrophilic surface: 71.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.