MMsINC Database Search


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MMsINC code: MMs02493772

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O1C(c2c(c(ccc2)C)C1=O)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16O2/c1-13-7-5-12-17-18(13)19(21)22-20(17,2)16-11-6-9-14-8-3-4-10-15(14)16/h3-12H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.324 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.33592	SlogP: 4.89362	Reactive groups: 0

Topological Properties
Globularity: 0.134619	Sterimol/B1: 2.51378	Sterimol/B2: 3.30475	Sterimol/B3: 5.6017
Sterimol/B4: 6.19058	Sterimol/L: 14.3278

Surface and Volume Properties
Accessible surface: 503.534	Positive charged surface: 269.752	Negative charged surface: 224.348	Volume: 285.125
Hydrophobic surface: 438.681	Hydrophilic surface: 64.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.