MMsINC Database Search


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

MMsINC code: MMs02183167

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

OC(C1CCCCC=C1)c1ccc(cc1)C

InChI:

InChI=1/C15H20O/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13/h4,6,8-11,13,15-16H,2-3,5,7H2,1H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.233 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.46854	SlogP: 3.87032	Reactive groups: 0

Topological Properties
Globularity: 0.123845	Sterimol/B1: 3.25082	Sterimol/B2: 3.58687	Sterimol/B3: 4.01761
Sterimol/B4: 4.7518	Sterimol/L: 12.6318

Surface and Volume Properties
Accessible surface: 427.398	Positive charged surface: 293.753	Negative charged surface: 133.645	Volume: 230.75
Hydrophobic surface: 380.233	Hydrophilic surface: 47.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.