MMsINC Database Search


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

MMsINC code: MMs02703538

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)c1ccccc1)CC)=O)cccc2

InChI:

InChI=1/C21H18O4/c1-2-19(20(23)14-8-4-3-5-9-14)25-21(24)17-12-15-10-6-7-11-16(15)13-18(17)22/h3-13,19,22H,2H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2692 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.91077	SlogP: 4.3637	Reactive groups: 0

Topological Properties
Globularity: 0.053873	Sterimol/B1: 2.37131	Sterimol/B2: 2.41408	Sterimol/B3: 4.85403
Sterimol/B4: 7.00817	Sterimol/L: 18.2553

Surface and Volume Properties
Accessible surface: 591.902	Positive charged surface: 319.202	Negative charged surface: 262.343	Volume: 323
Hydrophobic surface: 484.453	Hydrophilic surface: 107.449

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.