MMsINC Database Search


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

MMsINC code: MMs00069987

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1ccccc1CC=C

InChI:

InChI=1/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6214 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.04292	SlogP: 2.64067	Reactive groups: 0

Topological Properties
Globularity: 0.0580798	Sterimol/B1: 2.097	Sterimol/B2: 2.60532	Sterimol/B3: 4.34991
Sterimol/B4: 8.40247	Sterimol/L: 15.9108

Surface and Volume Properties
Accessible surface: 566.876	Positive charged surface: 410.507	Negative charged surface: 156.369	Volume: 296.25
Hydrophobic surface: 479.051	Hydrophilic surface: 87.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00069988
ASINEX-ZINC00075550