MMsINC Database Search


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MMsINC code: MMs00677527

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OC(C)c1ccccc1)cc(c2)C

InChI:

InChI=1/C21H20O3/c1-13-11-18(23-14(2)15-7-4-3-5-8-15)20-16-9-6-10-17(16)21(22)24-19(20)12-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.481 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.15094	SlogP: 5.08702	Reactive groups: 0

Topological Properties
Globularity: 0.0853529	Sterimol/B1: 1.969	Sterimol/B2: 2.97768	Sterimol/B3: 4.1522
Sterimol/B4: 10.3521	Sterimol/L: 14.4196

Surface and Volume Properties
Accessible surface: 560.855	Positive charged surface: 344.228	Negative charged surface: 216.627	Volume: 317.625
Hydrophobic surface: 479.835	Hydrophilic surface: 81.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.