MMsINC Database Search


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MMsINC code: MMs02351590

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

O=C(C=1CCC/C(/C=1)=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O/c21-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16/h1-6,8-9,11-12,14-15H,7,10,13H2/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.807 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -5.54331	SlogP: 5.0632	Reactive groups: 1

Topological Properties
Globularity: 0.0303387	Sterimol/B1: 2.6701	Sterimol/B2: 3.22113	Sterimol/B3: 3.65403
Sterimol/B4: 4.95178	Sterimol/L: 17.0486

Surface and Volume Properties
Accessible surface: 527.897	Positive charged surface: 293.694	Negative charged surface: 234.203	Volume: 287.75
Hydrophobic surface: 493.386	Hydrophilic surface: 34.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.