MMsINC Database Search


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MMsINC code: MMs02545179

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

o1c(ccc1COc1ccccc1Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C20H18O4/c1-22-20(21)19-12-11-17(24-19)14-23-18-10-6-5-9-16(18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7338 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.29231	SlogP: 4.50237	Reactive groups: 0

Topological Properties
Globularity: 0.0959391	Sterimol/B1: 2.63189	Sterimol/B2: 4.68762	Sterimol/B3: 4.95868
Sterimol/B4: 6.1857	Sterimol/L: 15.5531

Surface and Volume Properties
Accessible surface: 589.028	Positive charged surface: 366.718	Negative charged surface: 222.31	Volume: 317.625
Hydrophobic surface: 532.692	Hydrophilic surface: 56.336

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.