MMsINC Database Search


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

MMsINC code: MMs03781188

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc(cc2)C)C(O)=C(CC(C(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C20H18O4/c1-12-8-9-18-16(10-12)19(22)17(20(23)24-18)11-15(13(2)21)14-6-4-3-5-7-14/h3-10,15,22H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.455 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.85315	SlogP: 3.94602	Reactive groups: 0

Topological Properties
Globularity: 0.0623731	Sterimol/B1: 2.41509	Sterimol/B2: 3.03787	Sterimol/B3: 4.33427
Sterimol/B4: 6.2235	Sterimol/L: 16.9208

Surface and Volume Properties
Accessible surface: 548.301	Positive charged surface: 288.536	Negative charged surface: 259.765	Volume: 308.125
Hydrophobic surface: 453.601	Hydrophilic surface: 94.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.