MMsINC Database Search


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

MMsINC code: MMs02323322

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C)c1cc2c(cc(cc2)C2CCCC2(C(O)=O)C)cc1

InChI:

InChI=1/C18H20O3/c1-18(17(19)20)9-3-4-16(18)14-6-5-13-11-15(21-2)8-7-12(13)10-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,19,20)/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5172 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.55787	SlogP: 4.2068	Reactive groups: 0

Topological Properties
Globularity: 0.096985	Sterimol/B1: 2.18759	Sterimol/B2: 3.49006	Sterimol/B3: 4.77429
Sterimol/B4: 6.16901	Sterimol/L: 15.4499

Surface and Volume Properties
Accessible surface: 501.317	Positive charged surface: 341.584	Negative charged surface: 153.655	Volume: 282.25
Hydrophobic surface: 416.725	Hydrophilic surface: 84.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02323323
NCID-ZINC01691182