MMsINC Database Search


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

MMsINC code: MMs03068196

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C21H23NO3/c1-4-13(2)14-9-10-18-16(11-14)17(12-20(23)24)21(22-18)15-7-5-6-8-19(15)25-3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7507 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.17079	SlogP: 4.98407	Reactive groups: 0

Topological Properties
Globularity: 0.0798418	Sterimol/B1: 2.58991	Sterimol/B2: 4.64205	Sterimol/B3: 4.72963
Sterimol/B4: 5.36329	Sterimol/L: 17.0349

Surface and Volume Properties
Accessible surface: 594.953	Positive charged surface: 396.773	Negative charged surface: 194.637	Volume: 340
Hydrophobic surface: 463.626	Hydrophilic surface: 131.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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.