MMsINC Database Search


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

MMsINC code: MMs02267092

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(CCC1(C)C)cc1C3Oc4c(C3COc1c2)cc1OCOc1c4

InChI:

InChI=1/C21H20O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h5-8,14,20H,3-4,9-10H2,1-2H3/t14-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8329 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -4.50635	SlogP: 4.22407	Reactive groups: 0

Topological Properties
Globularity: 0.0425119	Sterimol/B1: 2.54053	Sterimol/B2: 4.19337	Sterimol/B3: 4.45438
Sterimol/B4: 4.47723	Sterimol/L: 18.7859

Surface and Volume Properties
Accessible surface: 580.64	Positive charged surface: 407.271	Negative charged surface: 173.37	Volume: 325.25
Hydrophobic surface: 463.965	Hydrophilic surface: 116.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.