MMsINC Database Search


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

MMsINC code: MMs02327650

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

O=C1CCCCC1C(O)C(C)C

InChI:

InChI=1/C10H18O2/c1-7(2)10(12)8-5-3-4-6-9(8)11/h7-8,10,12H,3-6H2,1-2H3/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1054 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -1.1561	SlogP: 1.7626	Reactive groups: 0

Topological Properties
Globularity: 0.205001	Sterimol/B1: 1.969	Sterimol/B2: 3.42517	Sterimol/B3: 4.16275
Sterimol/B4: 5.07836	Sterimol/L: 11.3276

Surface and Volume Properties
Accessible surface: 374.541	Positive charged surface: 267.896	Negative charged surface: 106.644	Volume: 184.125
Hydrophobic surface: 282.223	Hydrophilic surface: 92.318

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.