MMsINC Database Search


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MMsINC code: MMs03214261

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(c1cc(ccc1O)CC=C)c1ccc(cc1)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1371 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.74886	SlogP: 4.64144	Reactive groups: 0

Topological Properties
Globularity: 0.0994803	Sterimol/B1: 2.74615	Sterimol/B2: 3.59054	Sterimol/B3: 4.58904
Sterimol/B4: 7.58889	Sterimol/L: 13.5024

Surface and Volume Properties
Accessible surface: 544.229	Positive charged surface: 338.063	Negative charged surface: 206.166	Volume: 281.25
Hydrophobic surface: 398.467	Hydrophilic surface: 145.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.