MMsINC Database Search


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MMsINC code: MMs02825267

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

Oc1ccc(cc1)C(=C(CC)c1ccccc1)c1ccc(O)cc1

InChI:

InChI=1/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5321 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -6.15827	SlogP: 5.28419	Reactive groups: 0

Topological Properties
Globularity: 0.198118	Sterimol/B1: 2.31381	Sterimol/B2: 2.5987	Sterimol/B3: 5.07528
Sterimol/B4: 9.66974	Sterimol/L: 14.7295

Surface and Volume Properties
Accessible surface: 568.146	Positive charged surface: 352.972	Negative charged surface: 215.174	Volume: 325.625
Hydrophobic surface: 445.09	Hydrophilic surface: 123.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.