MMsINC Database Search


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MMsINC code: MMs00086088

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2cc(OCCc3ccccc3)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H18O3/c21-20-18-8-4-7-16(18)17-10-9-15(13-19(17)23-20)22-12-11-14-5-2-1-3-6-14/h1-3,5-6,9-10,13H,4,7-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.586 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.41128	SlogP: 4.16457	Reactive groups: 0

Topological Properties
Globularity: 0.0363233	Sterimol/B1: 2.49769	Sterimol/B2: 3.61182	Sterimol/B3: 3.67151
Sterimol/B4: 5.99842	Sterimol/L: 17.6126

Surface and Volume Properties
Accessible surface: 572.826	Positive charged surface: 347.64	Negative charged surface: 225.186	Volume: 301.375
Hydrophobic surface: 504.515	Hydrophilic surface: 68.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.