MMsINC Database Search


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MMsINC code: MMs00677329

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2cc(OCc3ccccc3C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H18O3/c1-13-5-2-3-6-14(13)12-22-15-9-10-17-16-7-4-8-18(16)20(21)23-19(17)11-15/h2-3,5-6,9-11H,4,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4118 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.82373	SlogP: 4.69692	Reactive groups: 0

Topological Properties
Globularity: 0.0101635	Sterimol/B1: 2.0334	Sterimol/B2: 2.56056	Sterimol/B3: 2.92009
Sterimol/B4: 7.11614	Sterimol/L: 17.3807

Surface and Volume Properties
Accessible surface: 553.858	Positive charged surface: 330.22	Negative charged surface: 223.638	Volume: 301.125
Hydrophobic surface: 489.51	Hydrophilic surface: 64.348

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.