MMsINC Database Search


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

MMsINC code: MMs02826651

Type: Neutral
Formula: C₂₂H₂₉NO₄

SMILES:

O1C(CC2(CCCC2)C1=O)(CC(OC1CCN(CC1)C)=O)c1ccccc1

InChI:

InChI=1/C22H29NO4/c1-23-13-9-18(10-14-23)26-19(24)15-22(17-7-3-2-4-8-17)16-21(20(25)27-22)11-5-6-12-21/h2-4,7-8,18H,5-6,9-16H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2957 kcal/mol

Physical Properties
Molecular Weight: 371.477 g/mol	logS: -4.07144	SlogP: 3.7282	Reactive groups: 1

Topological Properties
Globularity: 0.105912	Sterimol/B1: 3.43822	Sterimol/B2: 4.52042	Sterimol/B3: 4.78088
Sterimol/B4: 8.00529	Sterimol/L: 15.9901

Surface and Volume Properties
Accessible surface: 635.7	Positive charged surface: 462.543	Negative charged surface: 173.157	Volume: 371.125
Hydrophobic surface: 573.747	Hydrophilic surface: 61.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02826652
PUBCHEM-ZINC01852761