MMsINC Database Search


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

MMsINC code: MMs00652495

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(cccc2)C(OC(=O)C)=C(C(CC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C21H18O5/c1-13(22)12-17(15-8-4-3-5-9-15)19-20(25-14(2)23)16-10-6-7-11-18(16)26-21(19)24/h3-11,17H,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.63 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.0947	SlogP: 3.6427	Reactive groups: 1

Topological Properties
Globularity: 0.34632	Sterimol/B1: 2.02804	Sterimol/B2: 2.57614	Sterimol/B3: 6.74963
Sterimol/B4: 8.53205	Sterimol/L: 13.7451

Surface and Volume Properties
Accessible surface: 556.931	Positive charged surface: 305.218	Negative charged surface: 251.713	Volume: 325.875
Hydrophobic surface: 468.179	Hydrophilic surface: 88.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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.