MMsINC Database Search


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MMsINC code: MMs00712214

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2cc(OCc3ccc(cc3)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H20O3/c1-14-6-8-15(9-7-14)13-23-16-10-11-18-17-4-2-3-5-19(17)21(22)24-20(18)12-16/h6-12H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8083 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.33895	SlogP: 5.08702	Reactive groups: 0

Topological Properties
Globularity: 0.031149	Sterimol/B1: 3.6083	Sterimol/B2: 3.63895	Sterimol/B3: 4.23703
Sterimol/B4: 4.68167	Sterimol/L: 19.3658

Surface and Volume Properties
Accessible surface: 585.781	Positive charged surface: 362.198	Negative charged surface: 223.583	Volume: 319.125
Hydrophobic surface: 520.631	Hydrophilic surface: 65.15

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.