MMsINC Database Search


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MMsINC code: MMs00612157

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(ccc(OCC=C(C)C)c2C)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3042 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -5.91637	SlogP: 4.50801	Reactive groups: 0

Topological Properties
Globularity: 0.0468956	Sterimol/B1: 2.65855	Sterimol/B2: 3.54209	Sterimol/B3: 3.56062
Sterimol/B4: 8.59267	Sterimol/L: 16.3404

Surface and Volume Properties
Accessible surface: 598.863	Positive charged surface: 359.864	Negative charged surface: 238.999	Volume: 323.5
Hydrophobic surface: 517.003	Hydrophilic surface: 81.86

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.