MMsINC Database Search


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

MMsINC code: MMs02219804

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc3CCC(Oc3c2)(C)C)C(O)=C(c2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0977 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.31301	SlogP: 4.13547	Reactive groups: 0

Topological Properties
Globularity: 0.0481794	Sterimol/B1: 1.969	Sterimol/B2: 4.03362	Sterimol/B3: 4.49297
Sterimol/B4: 4.64535	Sterimol/L: 17.6394

Surface and Volume Properties
Accessible surface: 538.78	Positive charged surface: 330.362	Negative charged surface: 208.418	Volume: 304.875
Hydrophobic surface: 418.144	Hydrophilic surface: 120.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.