MMsINC Database Search


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MMsINC code: MMs01433702

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C23H18O4/c1-14-7-9-18(15(2)11-14)23(25)26-13-17-12-21(24)27-20-10-8-16-5-3-4-6-19(16)22(17)20/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.48 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -7.78238	SlogP: 4.61604	Reactive groups: 0

Topological Properties
Globularity: 0.0137439	Sterimol/B1: 2.4837	Sterimol/B2: 2.91009	Sterimol/B3: 5.41842
Sterimol/B4: 5.87227	Sterimol/L: 17.5261

Surface and Volume Properties
Accessible surface: 611.366	Positive charged surface: 326.253	Negative charged surface: 275.631	Volume: 340.375
Hydrophobic surface: 517.421	Hydrophilic surface: 93.945

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.