MMsINC Database Search


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MMsINC code: MMs00742646

Type: Neutral
Formula: C₂₅H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)c1c2c(ccc1C(=O)C)cccc2

InChI:

InChI=1/C25H18O3/c1-17(26)22-16-15-20-9-5-6-10-23(20)24(22)28-25(27)21-13-11-19(12-14-21)18-7-3-2-4-8-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.325 kcal/mol

Physical Properties
Molecular Weight: 366.416 g/mol	logS: -8.11547	SlogP: 5.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0566495	Sterimol/B1: 2.29198	Sterimol/B2: 3.73284	Sterimol/B3: 4.16135
Sterimol/B4: 9.82851	Sterimol/L: 18.5752

Surface and Volume Properties
Accessible surface: 635.544	Positive charged surface: 310.429	Negative charged surface: 303.253	Volume: 359.5
Hydrophobic surface: 590.105	Hydrophilic surface: 45.439

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.