MMsINC Database Search


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MMsINC code: MMs02251171

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

O(C=O)C1CCCCC1C(C)C

InChI:

InChI=1/C10H18O2/c1-8(2)9-5-3-4-6-10(9)12-7-11/h7-10H,3-6H2,1-2H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6246 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -2.59834	SlogP: 2.3742	Reactive groups: 0

Topological Properties
Globularity: 0.260496	Sterimol/B1: 1.969	Sterimol/B2: 4.60822	Sterimol/B3: 5.12172
Sterimol/B4: 5.37788	Sterimol/L: 9.99479

Surface and Volume Properties
Accessible surface: 375.579	Positive charged surface: 266.619	Negative charged surface: 108.959	Volume: 184
Hydrophobic surface: 269.017	Hydrophilic surface: 106.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.