MMsINC Database Search


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MMsINC code: MMs00759954

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H20O3/c1-14(2)13-23-17-9-10-18-15(3)19(21(22)24-20(18)12-17)11-16-7-5-4-6-8-16/h4-10,12H,1,11,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.423 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -5.50392	SlogP: 4.57667	Reactive groups: 0

Topological Properties
Globularity: 0.0656808	Sterimol/B1: 2.11906	Sterimol/B2: 2.77051	Sterimol/B3: 5.48035
Sterimol/B4: 6.40506	Sterimol/L: 17.825

Surface and Volume Properties
Accessible surface: 582.464	Positive charged surface: 330.644	Negative charged surface: 251.82	Volume: 321.125
Hydrophobic surface: 487.422	Hydrophilic surface: 95.042

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.