MMsINC Database Search


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MMsINC code: MMs00473676

Type: Neutral
Formula: C₁₀H₂₀O₃

SMILES:

O(CC1CC(CC(C1)CO)CO)C

InChI:

InChI=1/C10H20O3/c1-13-7-10-3-8(5-11)2-9(4-10)6-12/h8-12H,2-7H2,1H3/t8-,9+,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3998 kcal/mol

Physical Properties
Molecular Weight: 188.267 g/mol	logS: -0.31124	SlogP: 0.6499	Reactive groups: 0

Topological Properties
Globularity: 0.0835754	Sterimol/B1: 2.80447	Sterimol/B2: 2.89274	Sterimol/B3: 4.64314
Sterimol/B4: 5.22634	Sterimol/L: 12.4637

Surface and Volume Properties
Accessible surface: 420.586	Positive charged surface: 372.769	Negative charged surface: 47.8173	Volume: 200.5
Hydrophobic surface: 316.191	Hydrophilic surface: 104.395

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.