MMsINC Database Search


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MMsINC code: MMs02318208

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)C(Cc1ccccc1)CC(=O)c1ccccc1)C

InChI:

InChI=1/C18H18O3/c1-21-18(20)16(12-14-8-4-2-5-9-14)13-17(19)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5905 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.56573	SlogP: 3.29127	Reactive groups: 0

Topological Properties
Globularity: 0.125138	Sterimol/B1: 2.22293	Sterimol/B2: 3.28359	Sterimol/B3: 3.79086
Sterimol/B4: 10.4608	Sterimol/L: 13.3346

Surface and Volume Properties
Accessible surface: 548.569	Positive charged surface: 330.061	Negative charged surface: 218.507	Volume: 287.625
Hydrophobic surface: 495.914	Hydrophilic surface: 52.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.