MMsINC Database Search


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

MMsINC code: MMs03006575

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

OC(=O)C(C(C)c1ccccc1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H23NO3/c1-13-9-10-14(2)18(11-13)21-19(22)12-17(20(23)24)15(3)16-7-5-4-6-8-16/h4-11,15,17H,12H2,1-3H3,(H,21,22)(H,23,24)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9257 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.20019	SlogP: 4.13654	Reactive groups: 0

Topological Properties
Globularity: 0.0747525	Sterimol/B1: 3.67303	Sterimol/B2: 3.71926	Sterimol/B3: 4.13335
Sterimol/B4: 7.46215	Sterimol/L: 14.7451

Surface and Volume Properties
Accessible surface: 593.38	Positive charged surface: 366.2	Negative charged surface: 227.181	Volume: 329.75
Hydrophobic surface: 481.363	Hydrophilic surface: 112.017

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03006576
PUBCHEM-ZINC03191754