MMsINC Database Search


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MMsINC code: MMs00688473

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2)C(=CC1=O)CCC

InChI:

InChI=1/C20H20O3/c1-3-7-16-12-20(21)23-19-13-17(10-11-18(16)19)22-14(2)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9599 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.27733	SlogP: 5.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0541358	Sterimol/B1: 2.14594	Sterimol/B2: 3.2594	Sterimol/B3: 4.29211
Sterimol/B4: 7.97452	Sterimol/L: 17.2907

Surface and Volume Properties
Accessible surface: 578.191	Positive charged surface: 338.226	Negative charged surface: 239.965	Volume: 312.5
Hydrophobic surface: 469.311	Hydrophilic surface: 108.88

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.