MMsINC Database Search


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MMsINC code: MMs00446805

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

OC1CC(CC=C1C)C(O)(C)C

InChI:

InChI=1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6795 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -0.67151	SlogP: 1.4745	Reactive groups: 0

Topological Properties
Globularity: 0.137728	Sterimol/B1: 3.15664	Sterimol/B2: 3.17382	Sterimol/B3: 3.33226
Sterimol/B4: 4.37619	Sterimol/L: 11.019

Surface and Volume Properties
Accessible surface: 372.979	Positive charged surface: 258.74	Negative charged surface: 114.238	Volume: 184
Hydrophobic surface: 242.133	Hydrophilic surface: 130.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.