MMsINC Database Search


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MMsINC code: MMs02401199

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

Oc1ccc(cc1\C=C/c1ccccc1)\C=C/c1ccccc1

InChI:

InChI=1/C22H18O/c23-22-16-14-20(12-11-18-7-3-1-4-8-18)17-21(22)15-13-19-9-5-2-6-10-19/h1-17,23H/b12-11-,15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.944 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -6.45784	SlogP: 5.733	Reactive groups: 0

Topological Properties
Globularity: 0.225885	Sterimol/B1: 2.40133	Sterimol/B2: 5.03954	Sterimol/B3: 5.7147
Sterimol/B4: 6.19599	Sterimol/L: 13.5101

Surface and Volume Properties
Accessible surface: 511.983	Positive charged surface: 297.704	Negative charged surface: 214.28	Volume: 311.5
Hydrophobic surface: 468.72	Hydrophilic surface: 43.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.