MMsINC Database Search


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

MMsINC code: MMs02355471

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CC1CCCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C15H19NO3/c17-14(18)10-12-8-4-5-9-13(12)16-15(19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1846 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.75447	SlogP: 2.4499	Reactive groups: 0

Topological Properties
Globularity: 0.170596	Sterimol/B1: 3.11963	Sterimol/B2: 4.69404	Sterimol/B3: 4.73854
Sterimol/B4: 5.7221	Sterimol/L: 13.3237

Surface and Volume Properties
Accessible surface: 492.502	Positive charged surface: 302.233	Negative charged surface: 190.269	Volume: 256
Hydrophobic surface: 372.002	Hydrophilic surface: 120.5

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

MMs02355472
NCID-ZINC01732846