MMsINC Database Search


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

MMsINC code: MMs03537479

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

Oc1cc2c(cc1C1CCCCC1)CCC2C(O)=O

InChI:

InChI=1/C16H20O3/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12,17H,1-7H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9802 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.26198	SlogP: 3.55427	Reactive groups: 0

Topological Properties
Globularity: 0.110855	Sterimol/B1: 3.49586	Sterimol/B2: 3.52447	Sterimol/B3: 3.9591
Sterimol/B4: 5.34681	Sterimol/L: 14.6439

Surface and Volume Properties
Accessible surface: 487.616	Positive charged surface: 350.691	Negative charged surface: 136.925	Volume: 257.25
Hydrophobic surface: 357.055	Hydrophilic surface: 130.561

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03537480
PUBCHEM-ZINC06091469