MMsINC Database Search


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

MMsINC code: MMs03519761

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

OC1(CCC(C(CCO)=C)C1C)C

InChI:

InChI=1/C11H20O2/c1-8(5-7-12)10-4-6-11(3,13)9(10)2/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6022 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -0.92626	SlogP: 1.7221	Reactive groups: 0

Topological Properties
Globularity: 0.237306	Sterimol/B1: 2.49759	Sterimol/B2: 2.96297	Sterimol/B3: 4.36762
Sterimol/B4: 5.85155	Sterimol/L: 10.6497

Surface and Volume Properties
Accessible surface: 402.983	Positive charged surface: 289.993	Negative charged surface: 112.99	Volume: 203.125
Hydrophobic surface: 250.594	Hydrophilic surface: 152.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.