MMsINC Database Search


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

MMsINC code: MMs01738438

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc(cc2)CC)C(=CC1=O)c1oc2c(c1)cccc2OCC

InChI:

InChI=1/C21H18O4/c1-3-13-8-9-17-15(10-13)16(12-20(22)24-17)19-11-14-6-5-7-18(23-4-2)21(14)25-19/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1154 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.51347	SlogP: 4.56186	Reactive groups: 0

Topological Properties
Globularity: 0.137088	Sterimol/B1: 2.37237	Sterimol/B2: 3.32134	Sterimol/B3: 4.83437
Sterimol/B4: 9.35557	Sterimol/L: 14.2553

Surface and Volume Properties
Accessible surface: 604.592	Positive charged surface: 367.131	Negative charged surface: 232.458	Volume: 321.625
Hydrophobic surface: 477.672	Hydrophilic surface: 126.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.