MMsINC Database Search


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

MMsINC code: MMs01784697

Type: Ionized
Formula: C₂₁H₁₇O₇-

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C(=O)[O-]

InChI:

InChI=1/C21H18O7/c1-2-11-8-13-16(10-14(11)22)28-20(21(24)25)18(19(13)23)12-4-5-15-17(9-12)27-7-3-6-26-15/h4-5,8-10,22H,2-3,6-7H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.033 kcal/mol

Physical Properties
Molecular Weight: 381.36 g/mol	logS: -5.57948	SlogP: 1.85217	Reactive groups: 1

Topological Properties
Globularity: 0.0538576	Sterimol/B1: 2.42782	Sterimol/B2: 2.50109	Sterimol/B3: 5.10078
Sterimol/B4: 6.27924	Sterimol/L: 17.9709

Surface and Volume Properties
Accessible surface: 604.189	Positive charged surface: 361.31	Negative charged surface: 242.878	Volume: 337.375
Hydrophobic surface: 419.051	Hydrophilic surface: 185.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01784696
IBS-ZINC02099811