MMsINC Database Search


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MMsINC code: MMs03458402

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C21H18O2/c1-2-16-8-10-17(11-9-16)20(22)14-12-19-13-15-21(23-19)18-6-4-3-5-7-18/h3-15H,2H2,1H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2216 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -7.0994	SlogP: 5.40507	Reactive groups: 1

Topological Properties
Globularity: 0.0103854	Sterimol/B1: 2.04158	Sterimol/B2: 3.40847	Sterimol/B3: 3.4442
Sterimol/B4: 7.38622	Sterimol/L: 18.0435

Surface and Volume Properties
Accessible surface: 594.998	Positive charged surface: 319.72	Negative charged surface: 275.277	Volume: 313.5
Hydrophobic surface: 534.722	Hydrophilic surface: 60.276

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.