MMsINC Database Search


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MMsINC code: MMs03819339

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

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

InChI:

InChI=1/C10H18O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h5,9,11H,4,6-7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.668 kcal/mol

Physical Properties
Molecular Weight: 186.251 g/mol	logS: -1.54571	SlogP: 1.6568	Reactive groups: 1

Topological Properties
Globularity: 0.0578889	Sterimol/B1: 1.969	Sterimol/B2: 3.11205	Sterimol/B3: 3.44374
Sterimol/B4: 4.8649	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 439.691	Positive charged surface: 327.182	Negative charged surface: 112.509	Volume: 200.375
Hydrophobic surface: 350.819	Hydrophilic surface: 88.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.