MMsINC Database Search


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MMsINC code: MMs02328077

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O1C2(c3c(cccc3)C1(CC2O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-20-15-21(16-9-3-1-4-10-16)18-13-7-8-14-19(18)22(20,24-21)17-11-5-2-6-12-17/h1-14,20,23H,15H2/t20-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.506 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.30735	SlogP: 4.5916	Reactive groups: 0

Topological Properties
Globularity: 0.215902	Sterimol/B1: 2.49409	Sterimol/B2: 3.29058	Sterimol/B3: 4.90677
Sterimol/B4: 7.11972	Sterimol/L: 15.0412

Surface and Volume Properties
Accessible surface: 546.3	Positive charged surface: 310.603	Negative charged surface: 235.698	Volume: 315.75
Hydrophobic surface: 506.211	Hydrophilic surface: 40.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.