MMsINC Database Search


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MMsINC code: MMs00311598

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H18O2/c1-15-3-7-17(8-4-15)20(22)13-11-19-12-14-21(23-19)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8431 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -7.0581	SlogP: 5.45954	Reactive groups: 1

Topological Properties
Globularity: 0.00350068	Sterimol/B1: 2.10244	Sterimol/B2: 2.35823	Sterimol/B3: 2.51209
Sterimol/B4: 8.75965	Sterimol/L: 17.9357

Surface and Volume Properties
Accessible surface: 601.173	Positive charged surface: 317.409	Negative charged surface: 283.764	Volume: 315.25
Hydrophobic surface: 563.334	Hydrophilic surface: 37.839

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.