MMsINC Database Search


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

MMsINC code: MMs00732601

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(C)c1ccccc1NCC(O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27NO3/c1-20(2,3)15-9-11-17(12-10-15)24-14-16(22)13-21-18-7-5-6-8-19(18)23-4/h5-12,16,21-22H,13-14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.992 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.89348	SlogP: 3.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0214127	Sterimol/B1: 2.41406	Sterimol/B2: 4.2509	Sterimol/B3: 4.82476
Sterimol/B4: 5.49641	Sterimol/L: 19.4245

Surface and Volume Properties
Accessible surface: 643.535	Positive charged surface: 446.445	Negative charged surface: 197.089	Volume: 344
Hydrophobic surface: 524.272	Hydrophilic surface: 119.263

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.