MMsINC Database Search


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MMsINC code: MMs02399126

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1ccc(cc1)/C(/C(=C/C)/c1ccc(O)cc1)=C/C

InChI:

InChI=1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1972 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.32868	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.151463	Sterimol/B1: 2.32339	Sterimol/B2: 2.46329	Sterimol/B3: 6.10793
Sterimol/B4: 6.48272	Sterimol/L: 14.5724

Surface and Volume Properties
Accessible surface: 502.299	Positive charged surface: 300.162	Negative charged surface: 202.137	Volume: 277.125
Hydrophobic surface: 379.347	Hydrophilic surface: 122.952

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.