MMsINC Database Search


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MMsINC code: MMs03629658

Type: Neutral
Formula: C₂₅H₁₆O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H16O4/c26-23-14-20(24-21-8-4-3-6-17(21)11-12-22(24)29-23)15-28-25(27)19-10-9-16-5-1-2-7-18(16)13-19/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.043 kcal/mol

Physical Properties
Molecular Weight: 380.399 g/mol	logS: -8.71242	SlogP: 5.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0091928	Sterimol/B1: 2.5344	Sterimol/B2: 2.96077	Sterimol/B3: 5.26251
Sterimol/B4: 6.1593	Sterimol/L: 18.8547

Surface and Volume Properties
Accessible surface: 628.999	Positive charged surface: 301.728	Negative charged surface: 307.114	Volume: 356.5
Hydrophobic surface: 524.078	Hydrophilic surface: 104.921

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: 0

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Ions/Tautomers related molecules: no related molecules available.