MMsINC Database Search


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MMsINC code: MMs03240160

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)CC=C(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H18O2/c1-2-20-18(19)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0261 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.5725	SlogP: 3.88879	Reactive groups: 1

Topological Properties
Globularity: 0.113257	Sterimol/B1: 3.77325	Sterimol/B2: 4.03102	Sterimol/B3: 4.04295
Sterimol/B4: 7.18092	Sterimol/L: 15.4951

Surface and Volume Properties
Accessible surface: 548.601	Positive charged surface: 340.575	Negative charged surface: 208.026	Volume: 281.25
Hydrophobic surface: 481.328	Hydrophilic surface: 67.273

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.