MMsINC Database Search


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MMsINC code: MMs03219871

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(OC)c2\C=C\C(O)(C)C)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3706 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.53013	SlogP: 4.0955	Reactive groups: 1

Topological Properties
Globularity: 0.0385107	Sterimol/B1: 2.28915	Sterimol/B2: 2.54194	Sterimol/B3: 4.11599
Sterimol/B4: 9.54408	Sterimol/L: 15.3489

Surface and Volume Properties
Accessible surface: 595.817	Positive charged surface: 377.404	Negative charged surface: 218.413	Volume: 331.5
Hydrophobic surface: 480.081	Hydrophilic surface: 115.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.