MMsINC Database Search


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MMsINC code: MMs02285975

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

O(C(=O)C(C(O)CCC)C=C)CC

InChI:

InChI=1/C10H18O3/c1-4-7-9(11)8(5-2)10(12)13-6-3/h5,8-9,11H,2,4,6-7H2,1,3H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5009 kcal/mol

Physical Properties
Molecular Weight: 186.251 g/mol	logS: -1.73374	SlogP: 1.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0671429	Sterimol/B1: 2.52886	Sterimol/B2: 3.40633	Sterimol/B3: 3.61725
Sterimol/B4: 5.02374	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 437.907	Positive charged surface: 312.93	Negative charged surface: 124.977	Volume: 201.875
Hydrophobic surface: 296.845	Hydrophilic surface: 141.062

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

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Ions/Tautomers related molecules: no related molecules available.