MMsINC Database Search


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

MMsINC code: MMs01430001

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C23H23NO4/c1-16-14-20(17(2)24(16)3)21(25)15-28-22(26)23(27,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,27H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.598 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -4.39523	SlogP: 3.97464	Reactive groups: 0

Topological Properties
Globularity: 0.103554	Sterimol/B1: 3.12407	Sterimol/B2: 3.40825	Sterimol/B3: 5.76013
Sterimol/B4: 7.72754	Sterimol/L: 17.0472

Surface and Volume Properties
Accessible surface: 675.064	Positive charged surface: 404.493	Negative charged surface: 270.571	Volume: 373.5
Hydrophobic surface: 586.668	Hydrophilic surface: 88.396

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

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.