MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00605603

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1C=C(Oc2ccc(cc2)C(C)C)C(=O)c2cc(CC)c(O)cc12

InChI:

InChI=1/C20H20O4/c1-4-13-9-16-18(10-17(13)21)23-11-19(20(16)22)24-15-7-5-14(6-8-15)12(2)3/h5-12,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5852 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -6.11863	SlogP: 4.57347	Reactive groups: 1

Topological Properties
Globularity: 0.0367336	Sterimol/B1: 2.96679	Sterimol/B2: 3.8613	Sterimol/B3: 4.53352
Sterimol/B4: 4.82553	Sterimol/L: 19.0785

Surface and Volume Properties
Accessible surface: 584.691	Positive charged surface: 361.119	Negative charged surface: 223.572	Volume: 317.25
Hydrophobic surface: 441.017	Hydrophilic surface: 143.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.