MMsINC Database Search


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MMsINC code: MMs02178817

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)CCC(=O)C\C=C\Cc1ccccc1)C

InChI:

InChI=1/C15H18O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-8H,9-12H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7723 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.93791	SlogP: 2.69767	Reactive groups: 1

Topological Properties
Globularity: 0.0496978	Sterimol/B1: 3.22068	Sterimol/B2: 3.32925	Sterimol/B3: 3.5588
Sterimol/B4: 5.68437	Sterimol/L: 16.8971

Surface and Volume Properties
Accessible surface: 535.154	Positive charged surface: 373.9	Negative charged surface: 161.255	Volume: 256.5
Hydrophobic surface: 447.226	Hydrophilic surface: 87.928

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

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.