MMsINC Database Search


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MMsINC code: MMs02334033

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)C(O)(C#CCCCC)c1ccccc1)C

InChI:

InChI=1/C15H18O3/c1-3-4-5-9-12-15(17,14(16)18-2)13-10-7-6-8-11-13/h6-8,10-11,17H,3-5H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9962 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.35878	SlogP: 2.55231	Reactive groups: 0

Topological Properties
Globularity: 0.119395	Sterimol/B1: 3.7877	Sterimol/B2: 3.99925	Sterimol/B3: 4.42333
Sterimol/B4: 5.75428	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 531.385	Positive charged surface: 365.425	Negative charged surface: 165.959	Volume: 258.5
Hydrophobic surface: 429.939	Hydrophilic surface: 101.446

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.