MMsINC Database Search


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MMsINC code: MMs02270198

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC(c1cc(ccc1)C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14,19-22H/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1931 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -4.46272	SlogP: 4.041	Reactive groups: 0

Topological Properties
Globularity: 0.107561	Sterimol/B1: 3.45542	Sterimol/B2: 3.46566	Sterimol/B3: 5.40414
Sterimol/B4: 5.79965	Sterimol/L: 15.7683

Surface and Volume Properties
Accessible surface: 537.679	Positive charged surface: 277.332	Negative charged surface: 260.347	Volume: 298.75
Hydrophobic surface: 461.551	Hydrophilic surface: 76.128

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