MMsINC Database Search


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

MMsINC code: MMs00496155

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1C2=C(C(c3c1cc(OC)cc3)C=1C(=O)CCCC=1O)C(=O)CCC2

InChI:

InChI=1/C20H20O5/c1-24-11-8-9-12-17(10-11)25-16-7-3-6-15(23)20(16)18(12)19-13(21)4-2-5-14(19)22/h8-10,18,21H,2-7H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3747 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.52633	SlogP: 3.7434	Reactive groups: 1

Topological Properties
Globularity: 0.185771	Sterimol/B1: 4.07639	Sterimol/B2: 4.32391	Sterimol/B3: 5.41954
Sterimol/B4: 5.86756	Sterimol/L: 14.3529

Surface and Volume Properties
Accessible surface: 556.496	Positive charged surface: 401.228	Negative charged surface: 155.268	Volume: 313
Hydrophobic surface: 470.354	Hydrophilic surface: 86.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00496156
CHEMBLOCK-ZINC00090456