MMsINC Database Search


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MMsINC code: MMs00793535

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

o1cc(c2c1cc(cc2C)C)CC(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C20H20O3/c1-12-5-13(2)8-17(7-12)23-19(21)10-16-11-22-18-9-14(3)6-15(4)20(16)18/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3779 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.90142	SlogP: 4.81455	Reactive groups: 0

Topological Properties
Globularity: 0.102796	Sterimol/B1: 2.60185	Sterimol/B2: 3.1696	Sterimol/B3: 5.48761
Sterimol/B4: 7.04168	Sterimol/L: 16.0626

Surface and Volume Properties
Accessible surface: 589.652	Positive charged surface: 346.671	Negative charged surface: 239.424	Volume: 313.625
Hydrophobic surface: 552.082	Hydrophilic surface: 37.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.