MMsINC Database Search


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MMsINC code: MMs00382639

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1C(=C\C(=C/c2cc(OC)c(cc2)C)\C1=O)c1ccc(cc1C)C

InChI:

InChI=1/C21H20O3/c1-13-5-8-18(15(3)9-13)20-12-17(21(22)24-20)10-16-7-6-14(2)19(11-16)23-4/h5-12H,1-4H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.591 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.24903	SlogP: 4.60176	Reactive groups: 0

Topological Properties
Globularity: 0.0174382	Sterimol/B1: 2.85659	Sterimol/B2: 3.00643	Sterimol/B3: 3.84999
Sterimol/B4: 4.93042	Sterimol/L: 18.2291

Surface and Volume Properties
Accessible surface: 604.603	Positive charged surface: 386.544	Negative charged surface: 218.059	Volume: 324
Hydrophobic surface: 559.247	Hydrophilic surface: 45.356

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.