MMsINC Database Search


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MMsINC code: MMs00118120

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1C(=C\C(=C/c2cc(OC)c(cc2)C)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20O3/c1-13-6-8-17(9-15(13)3)20-12-18(21(22)24-20)10-16-7-5-14(2)19(11-16)23-4/h5-12H,1-4H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.518 kcal/mol

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

Topological Properties
Globularity: 0.0224436	Sterimol/B1: 2.88466	Sterimol/B2: 3.44834	Sterimol/B3: 3.59473
Sterimol/B4: 5.09907	Sterimol/L: 18.1715

Surface and Volume Properties
Accessible surface: 601.432	Positive charged surface: 384.889	Negative charged surface: 216.543	Volume: 323
Hydrophobic surface: 552.707	Hydrophilic surface: 48.725

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.