MMsINC Database Search


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

MMsINC code: MMs00577791

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1cc2CCCCc2cc1)(C)C

InChI:

InChI=1/C17H23NO3/c1-17(2,11-16(20)21)10-15(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1086 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -4.4551	SlogP: 3.39484	Reactive groups: 0

Topological Properties
Globularity: 0.0439384	Sterimol/B1: 2.54333	Sterimol/B2: 2.92292	Sterimol/B3: 4.25532
Sterimol/B4: 5.02746	Sterimol/L: 17.8591

Surface and Volume Properties
Accessible surface: 532.544	Positive charged surface: 371.338	Negative charged surface: 161.205	Volume: 291
Hydrophobic surface: 391.387	Hydrophilic surface: 141.157

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00577792
CHEMBLOCK-ZINC04769746