MMsINC Database Search


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MMsINC code: MMs00644788

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

O1C2(C)C(O)CC(CC2O)C1(C)C

InChI:

InChI=1/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3453 kcal/mol

Physical Properties
Molecular Weight: 186.251 g/mol	logS: -1.08728	SlogP: 0.6857	Reactive groups: 0

Topological Properties
Globularity: 0.476016	Sterimol/B1: 3.29336	Sterimol/B2: 3.52915	Sterimol/B3: 4.35439
Sterimol/B4: 5.09669	Sterimol/L: 9.18744

Surface and Volume Properties
Accessible surface: 364.427	Positive charged surface: 270.558	Negative charged surface: 93.8692	Volume: 185.625
Hydrophobic surface: 229.647	Hydrophilic surface: 134.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.