MMsINC Database Search


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

MMsINC code: MMs02486369

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(=O)CCCC1CCCc2c1ccc1c2cccc1

InChI:

InChI=1/C18H20O2/c19-18(20)10-4-7-13-6-3-9-17-15-8-2-1-5-14(15)11-12-16(13)17/h1-2,5,8,11-13H,3-4,6-7,9-10H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5242 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.60831	SlogP: 4.51457	Reactive groups: 0

Topological Properties
Globularity: 0.0337978	Sterimol/B1: 2.72395	Sterimol/B2: 3.36181	Sterimol/B3: 3.50535
Sterimol/B4: 6.3842	Sterimol/L: 16.7624

Surface and Volume Properties
Accessible surface: 514.253	Positive charged surface: 320.717	Negative charged surface: 182.721	Volume: 274.625
Hydrophobic surface: 415.682	Hydrophilic surface: 98.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02486370
NCID-ZINC05699752