MMsINC Database Search


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MMsINC code: MMs02840994

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1cc(CC=C)c(cc1)-c1ccc(O)cc1CC=C

InChI:

InChI=1/C18H18O2/c1-3-5-13-11-15(19)7-9-17(13)18-10-8-16(20)12-14(18)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.721 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -6.03058	SlogP: 4.22174	Reactive groups: 0

Topological Properties
Globularity: 0.34721	Sterimol/B1: 2.42959	Sterimol/B2: 2.49317	Sterimol/B3: 5.60822
Sterimol/B4: 9.36953	Sterimol/L: 12.8993

Surface and Volume Properties
Accessible surface: 512.195	Positive charged surface: 309.512	Negative charged surface: 201.861	Volume: 277.625
Hydrophobic surface: 318.403	Hydrophilic surface: 193.792

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.