MMsINC Database Search


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

MMsINC code: MMs02212683

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1cc2CCC=3C4CCC(=O)C4(CCC=3c2cc1)C

InChI:

InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5373 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.03877	SlogP: 3.87117	Reactive groups: 0

Topological Properties
Globularity: 0.0931681	Sterimol/B1: 2.14015	Sterimol/B2: 3.28266	Sterimol/B3: 4.87802
Sterimol/B4: 5.47874	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 471.308	Positive charged surface: 312.922	Negative charged surface: 158.385	Volume: 269
Hydrophobic surface: 365.296	Hydrophilic surface: 106.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.