MMsINC Database Search


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MMsINC code: MMs02573571

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2cc(OCc3ccccc3C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H20O3/c1-14-6-2-3-7-15(14)13-23-16-10-11-18-17-8-4-5-9-19(17)21(22)24-20(18)12-16/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2674 kcal/mol

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

Topological Properties
Globularity: 0.011479	Sterimol/B1: 2.03516	Sterimol/B2: 2.93416	Sterimol/B3: 2.97351
Sterimol/B4: 7.29243	Sterimol/L: 18.2737

Surface and Volume Properties
Accessible surface: 569.1	Positive charged surface: 348.87	Negative charged surface: 220.231	Volume: 316.25
Hydrophobic surface: 508.53	Hydrophilic surface: 60.57

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.