MMsINC Database Search


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

MMsINC code: MMs03506586

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

Oc1ccccc1C(OC(COCC(OC(=O)c1ccccc1O)C)C)=O

InChI:

InChI=1/C20H22O7/c1-13(26-19(23)15-7-3-5-9-17(15)21)11-25-12-14(2)27-20(24)16-8-4-6-10-18(16)22/h3-10,13-14,21-22H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.522 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -4.01584	SlogP: 2.9052	Reactive groups: 0

Topological Properties
Globularity: 0.119802	Sterimol/B1: 2.19076	Sterimol/B2: 4.01249	Sterimol/B3: 4.4624
Sterimol/B4: 6.94871	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 661.61	Positive charged surface: 418.878	Negative charged surface: 242.732	Volume: 353.5
Hydrophobic surface: 491.858	Hydrophilic surface: 169.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.