MMsINC Database Search


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MMsINC code: MMs02757904

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

O=C1CC(CC(=C1)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H18O/c21-20-14-17(12-11-16-7-3-1-4-8-16)13-19(15-20)18-9-5-2-6-10-18/h1-12,15,17H,13-14H2/b12-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.379 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -5.08843	SlogP: 4.7625	Reactive groups: 1

Topological Properties
Globularity: 0.0959785	Sterimol/B1: 2.97185	Sterimol/B2: 3.51767	Sterimol/B3: 4.19051
Sterimol/B4: 7.06964	Sterimol/L: 16.577

Surface and Volume Properties
Accessible surface: 550.743	Positive charged surface: 307.111	Negative charged surface: 243.632	Volume: 289.375
Hydrophobic surface: 499.268	Hydrophilic surface: 51.475

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.