MMsINC Database Search


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MMsINC code: MMs03261995

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC(C(=O)C#CC(O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H16O3/c1-13-7-9-15(10-8-13)18(21)17(20)12-11-16(19)14-5-3-2-4-6-14/h2-10,16,18-19,21H,1H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4089 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.45477	SlogP: 2.52553	Reactive groups: 0

Topological Properties
Globularity: 0.100636	Sterimol/B1: 2.29547	Sterimol/B2: 3.53149	Sterimol/B3: 4.03887
Sterimol/B4: 7.54096	Sterimol/L: 15.7912

Surface and Volume Properties
Accessible surface: 548.667	Positive charged surface: 288.132	Negative charged surface: 260.534	Volume: 280.25
Hydrophobic surface: 423.512	Hydrophilic surface: 125.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.