MMsINC Database Search


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

MMsINC code: MMs00830285

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(C(=O)c2cc(CCC)c(O)cc12)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H18O5/c1-2-3-13-8-14-18(10-16(13)21)25-11-15(20(14)22)12-4-5-17-19(9-12)24-7-6-23-17/h4-5,8-11,21H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3015 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.33784	SlogP: 3.73207	Reactive groups: 1

Topological Properties
Globularity: 0.0251229	Sterimol/B1: 2.41608	Sterimol/B2: 3.01518	Sterimol/B3: 3.08484
Sterimol/B4: 6.55717	Sterimol/L: 18.8442

Surface and Volume Properties
Accessible surface: 591.292	Positive charged surface: 386.604	Negative charged surface: 204.688	Volume: 318.75
Hydrophobic surface: 475.248	Hydrophilic surface: 116.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.